1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

C34H33ClN6O3S — CID 171795175

About 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 171795175) has the molecular formula C34H33ClN6O3S and a molecular weight of 641.20 g/mol. Its IUPAC name is 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 171795175
• Molecular Formula: C34H33ClN6O3S
• Molecular Weight: 641.20 g/mol
• Exact Mass: 640.20
• IUPAC Name: 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)OC(C)c2ccc(C(=O)Nc3ccccc3N)cc2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C34H33ClN6O3S/c1-18-20(3)45-34-30(18)31(23-13-15-25(35)16-14-23)39-28(32(38)41(34)21(4)36)17-29(42)44-19(2)22-9-11-24(12-10-22)33(43)40-27-8-6-5-7-26(27)37/h5-16,19,28,36,38H,17,37H2,1-4H3,(H,40,43)/b36-21+,38-32+
• InChIKey: FKGUGPNPXAKGJG-BAUCVIFZSA-N
• XLogP: 7.55
• TPSA: 144.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.20
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 171795175) is 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

What is the SMILES notation for 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The canonical SMILES for 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)OC(C)c2ccc(C(=O)Nc3ccccc3N)cc2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The InChIKey is FKGUGPNPXAKGJG-BAUCVIFZSA-N. The full InChI is InChI=1S/C34H33ClN6O3S/c1-18-20(3)45-34-30(18)31(23-13-15-25(35)16-14-23)39-28(32(38)41(34)21(4)36)17-29(42)44-19(2)22-9-11-24(12-10-22)33(43)40-27-8-6-5-7-26(27)37/h5-16,19,28,36,38H,17,37H2,1-4H3,(H,40,43)/b36-21+,38-32+.

What are the key properties of 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 641.20 g/mol, XLogP of 7.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 171795175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).