4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

C142H171BBrCl2N15O16S4 — CID 163779291

About 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide

4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (PubChem CID 163779291) has the molecular formula C142H171BBrCl2N15O16S4 and a molecular weight of 2633.91 g/mol. Its IUPAC name is 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

• Compound Name: 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 163779291
• Molecular Formula: C142H171BBrCl2N15O16S4
• Molecular Weight: 2633.91 g/mol
• Exact Mass: 2630.06
• IUPAC Name: 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1csc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1csc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1csc(C)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1.Cc1cc(Br)cs1
• InChI: InChI=1S/C36H49BN4O6.C35H41ClN4O4S.C35H42N4O4S.C31H34ClN3O2S.C5H5BrS/c1-11-27(37-46-35(5,6)36(7,8)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-41(33(43)45-34(2,3)4)20-14-17-31(42)40(9)10;1-8-26(25-20-23(2)45-22-25)31(33-32(36)27-12-9-10-13-28(27)38-33)24-15-16-29(37-21-24)43-19-18-40(34(42)44-35(3,4)5)17-11-14-30(41)39(6)7;1-8-28(27-20-24(2)44-23-27)33(30-21-25-12-9-10-13-29(25)37-30)26-15-16-31(36-22-26)42-19-18-39(34(41)43-35(3,4)5)17-11-14-32(40)38(6)7;1-5-24(23-18-21(2)38-20-23)29(31-30(32)25-12-9-10-13-26(25)34-31)22-15-16-27(33-19-22)37-17-11-7-6-8-14-28(36)35(3)4;1-4-2-5(6)3-7-4/h12-19,23-24,39H,11,20-22H2,1-10H3;9-16,20-22,38H,8,17-19H2,1-7H3;9-16,20-23,37H,8,17-19H2,1-7H3;8-10,12-16,18-20,34H,5-7,11,17H2,1-4H3;2-3H,1H3/b17-14+,32-27+;14-11+,31-26+;14-11+,33-28+;14-8+,29-24+
• InChIKey: MNFXZCWNEHTZHX-GOUWCSQZSA-N
• XLogP: 33.41
• TPSA: 339.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2633.91
LogP ≤ 5	33.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The IUPAC name of 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide (CID 163779291) is 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide.

What is the SMILES notation for 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The canonical SMILES for 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1csc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Cl)c1csc(C)c1.CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1)c1csc(C)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1cc2ccccc2[nH]1.Cc1cc(Br)cs1.

What is the InChIKey of 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

The InChIKey is MNFXZCWNEHTZHX-GOUWCSQZSA-N. The full InChI is InChI=1S/C36H49BN4O6.C35H41ClN4O4S.C35H42N4O4S.C31H34ClN3O2S.C5H5BrS/c1-11-27(37-46-35(5,6)36(7,8)47-37)32(29-23-25-15-12-13-16-28(25)39-29)26-18-19-30(38-24-26)44-22-21-41(33(43)45-34(2,3)4)20-14-17-31(42)40(9)10;1-8-26(25-20-23(2)45-22-25)31(33-32(36)27-12-9-10-13-28(27)38-33)24-15-16-29(37-21-24)43-19-18-40(34(42)44-35(3,4)5)17-11-14-30(41)39(6)7;1-8-28(27-20-24(2)44-23-27)33(30-21-25-12-9-10-13-29(25)37-30)26-15-16-31(36-22-26)42-19-18-39(34(41)43-35(3,4)5)17-11-14-32(40)38(6)7;1-5-24(23-18-21(2)38-20-23)29(31-30(32)25-12-9-10-13-26(25)34-31)22-15-16-27(33-19-22)37-17-11-7-6-8-14-28(36)35(3)4;1-4-2-5(6)3-7-4/h12-19,23-24,39H,11,20-22H2,1-10H3;9-16,20-22,38H,8,17-19H2,1-7H3;9-16,20-23,37H,8,17-19H2,1-7H3;8-10,12-16,18-20,34H,5-7,11,17H2,1-4H3;2-3H,1H3/b17-14+,32-27+;14-11+,31-26+;14-11+,33-28+;14-8+,29-24+;.

What are the key properties of 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide?

4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide has a molecular weight of 2633.91 g/mol, XLogP of 33.41, 44 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methylthiophene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-indol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(5-methylthiophen-3-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 163779291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).