2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine

C97H103N13O12S5 — CID 158092290

IUPAC2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine
SMILESC.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1N.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1[N+](=O)[O-].Cc1cc(-c2ccccc2)sc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(-c2ccccc2)sc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.Nc1cc(-c2ccccc2)sc1[N+](=O)[O-]
InChIInChI=1S/C31H33N3O3S.C25H24N4OS.C15H16N2O4S.C15H18N2O2S.C10H8N2O2S.CH4/c1-21-16-29(22-8-6-5-7-9-22)38-28(21)19-27(35)24-17-23-10-11-25(18-26(23)32-20-24)33-12-14-34(15-13-33)30(36)37-31(2,3)4;26-21-14-24(17-4-2-1-3-5-17)31-25(21)15-23(30)19-12-18-6-7-20(13-22(18)28-16-19)29-10-8-27-9-11-29;1-15(2,3)21-14(18)16-11-9-12(22-13(11)17(19)20)10-7-5-4-6-8-10;1-15(2,3)19-14(18)17-11-9-12(20-13(11)16)10-7-5-4-6-8-10;11-8-6-9(15-10(8)12(13)14)7-4-2-1-3-5-7;/h5-11,16-18,20H,12-15,19H2,1-4H3;1-7,12-14,16,27H,8-11,15,26H2;4-9H,1-3H3,(H,16,18);4-9H,16H2,1-3H3,(H,17,18);1-6H,11H2;1H4
InChIKeyFOGGLNSIHSRSIL-UHFFFAOYSA-N
MW1803.30 g/mol
LogP23.69
Rot. Bonds17

About 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine

2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine (PubChem CID 158092290) has the molecular formula C97H103N13O12S5 and a molecular weight of 1803.30 g/mol. Its IUPAC name is 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine.

Molecular Properties

Compound Name2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine
PubChem CID158092290
Molecular FormulaC97H103N13O12S5
Molecular Weight1803.30 g/mol
Exact Mass1801.65
IUPAC Name2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine
SMILESC.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1N.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1[N+](=O)[O-].Cc1cc(-c2ccccc2)sc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(-c2ccccc2)sc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.Nc1cc(-c2ccccc2)sc1[N+](=O)[O-]
InChIInChI=1S/C31H33N3O3S.C25H24N4OS.C15H16N2O4S.C15H18N2O2S.C10H8N2O2S.CH4/c1-21-16-29(22-8-6-5-7-9-22)38-28(21)19-27(35)24-17-23-10-11-25(18-26(23)32-20-24)33-12-14-34(15-13-33)30(36)37-31(2,3)4;26-21-14-24(17-4-2-1-3-5-17)31-25(21)15-23(30)19-12-18-6-7-20(13-22(18)28-16-19)29-10-8-27-9-11-29;1-15(2,3)21-14(18)16-11-9-12(22-13(11)17(19)20)10-7-5-4-6-8-10;1-15(2,3)19-14(18)17-11-9-12(20-13(11)16)10-7-5-4-6-8-10;11-8-6-9(15-10(8)12(13)14)7-4-2-1-3-5-7;/h5-11,16-18,20H,12-15,19H2,1-4H3;1-7,12-14,16,27H,8-11,15,26H2;4-9H,1-3H3,(H,16,18);4-9H,16H2,1-3H3,(H,17,18);1-6H,11H2;1H4
InChIKeyFOGGLNSIHSRSIL-UHFFFAOYSA-N
XLogP23.69
TPSA348.97 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.30
LogP ≤ 523.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine?
The IUPAC name of 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine (CID 158092290) is 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine.
What is the SMILES notation for 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine?
The canonical SMILES for 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine is C.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1N.CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1[N+](=O)[O-].Cc1cc(-c2ccccc2)sc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(-c2ccccc2)sc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.Nc1cc(-c2ccccc2)sc1[N+](=O)[O-].
What is the InChIKey of 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine?
The InChIKey is FOGGLNSIHSRSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3S.C25H24N4OS.C15H16N2O4S.C15H18N2O2S.C10H8N2O2S.CH4/c1-21-16-29(22-8-6-5-7-9-22)38-28(21)19-27(35)24-17-23-10-11-25(18-26(23)32-20-24)33-12-14-34(15-13-33)30(36)37-31(2,3)4;26-21-14-24(17-4-2-1-3-5-17)31-25(21)15-23(30)19-12-18-6-7-20(13-22(18)28-16-19)29-10-8-27-9-11-29;1-15(2,3)21-14(18)16-11-9-12(22-13(11)17(19)20)10-7-5-4-6-8-10;1-15(2,3)19-14(18)17-11-9-12(20-13(11)16)10-7-5-4-6-8-10;11-8-6-9(15-10(8)12(13)14)7-4-2-1-3-5-7;/h5-11,16-18,20H,12-15,19H2,1-4H3;1-7,12-14,16,27H,8-11,15,26H2;4-9H,1-3H3,(H,16,18);4-9H,16H2,1-3H3,(H,17,18);1-6H,11H2;1H4.
What are the key properties of 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine?
2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine has a molecular weight of 1803.30 g/mol, XLogP of 23.69, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-phenylthiophen-2-yl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-5-phenylthiophen-3-yl)carbamate;tert-butyl 4-[3-[2-(3-methyl-5-phenylthiophen-2-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-nitro-5-phenylthiophen-3-yl)carbamate;methane;2-nitro-5-phenylthiophen-3-amine is sourced from PubChem (CID 158092290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).