2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate

C120H130N24O37S5 — CID 158513163

About 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate

2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate (PubChem CID 158513163) has the molecular formula C120H130N24O37S5 and a molecular weight of 2660.83 g/mol. Its IUPAC name is 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate.

Molecular Properties

• Compound Name: 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate
• PubChem CID: 158513163
• Molecular Formula: C120H130N24O37S5
• Molecular Weight: 2660.83 g/mol
• Exact Mass: 2658.76
• IUPAC Name: 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate
• SMILES: C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C(=O)OCC)cc1.C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C(C)=O)cc1.C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C(C)=O)c(NC(C)=O)c1.C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1
• InChI: InChI=1S/C26H30N4O7S.C25H28N4O6S.C24H25N5O8S.C23H25N5O7S.C22H22N6O9S/c1-7-35-26(32)22-16-23(30(33)34)38-24(22)28-27-20-8-10-21(11-9-20)29(12-14-36-19(6)17(2)3)13-15-37-25(31)18(4)5;1-16(2)19(6)34-13-11-28(12-14-35-25(31)17(3)4)21-9-7-20(8-10-21)26-27-24-22(18(5)30)15-23(36-24)29(32)33;1-5-22(32)36-11-9-28(10-12-37-23(33)6-2)17-7-8-19(20(13-17)25-16(4)31)26-27-24-18(15(3)30)14-21(38-24)29(34)35;1-15(2)17(5)34-12-10-26(11-13-35-23(29)16(3)4)19-8-6-18(7-9-19)24-25-22-20(27(30)31)14-21(36-22)28(32)33;1-4-20(30)36-10-8-26(9-11-37-21(31)5-2)15-6-7-16(17(12-15)23-14(3)29)24-25-22-18(27(32)33)13-19(38-22)28(34)35/h8-11,16H,2,4,6-7,12-15H2,1,3,5H3;7-10,15H,1,3,6,11-14H2,2,4-5H3;5-8,13-14H,1-2,9-12H2,3-4H3,(H,25,31);6-9,14H,1,3,5,10-13H2,2,4H3;4-7,12-13H,1-2,8-11H2,3H3,(H,23,29)/b28-27+;2*27-26+;2*25-24+
• InChIKey: HLHRMPAKFLLZTF-MNHYHJAQSA-N
• XLogP: 27.30
• TPSA: 772.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 57
• Rotatable Bonds: 71
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2660.83
LogP ≤ 5	27.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate?

The IUPAC name of 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate (CID 158513163) is 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate.

What is the SMILES notation for 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate?

The canonical SMILES for 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate is C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C(=O)OCC)cc1.C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C(C)=O)cc1.C=C(C)C(=C)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C(C)=O)c(NC(C)=O)c1.C=CC(=O)OCCN(CCOC(=O)C=C)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1.

What is the InChIKey of 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate?

The InChIKey is HLHRMPAKFLLZTF-MNHYHJAQSA-N. The full InChI is InChI=1S/C26H30N4O7S.C25H28N4O6S.C24H25N5O8S.C23H25N5O7S.C22H22N6O9S/c1-7-35-26(32)22-16-23(30(33)34)38-24(22)28-27-20-8-10-21(11-9-20)29(12-14-36-19(6)17(2)3)13-15-37-25(31)18(4)5;1-16(2)19(6)34-13-11-28(12-14-35-25(31)17(3)4)21-9-7-20(8-10-21)26-27-24-22(18(5)30)15-23(36-24)29(32)33;1-5-22(32)36-11-9-28(10-12-37-23(33)6-2)17-7-8-19(20(13-17)25-16(4)31)26-27-24-18(15(3)30)14-21(38-24)29(34)35;1-15(2)17(5)34-12-10-26(11-13-35-23(29)16(3)4)19-8-6-18(7-9-19)24-25-22-20(27(30)31)14-21(36-22)28(32)33;1-4-20(30)36-10-8-26(9-11-37-21(31)5-2)15-6-7-16(17(12-15)23-14(3)29)24-25-22-18(27(32)33)13-19(38-22)28(34)35/h8-11,16H,2,4,6-7,12-15H2,1,3,5H3;7-10,15H,1,3,6,11-14H2,2,4-5H3;5-8,13-14H,1-2,9-12H2,3-4H3,(H,25,31);6-9,14H,1,3,5,10-13H2,2,4H3;4-7,12-13H,1-2,8-11H2,3H3,(H,23,29)/b28-27+;2*27-26+;2*25-24+.

What are the key properties of 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate?

2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate has a molecular weight of 2660.83 g/mol, XLogP of 27.30, 71 rotatable bonds, 2 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 158513163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).