2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde

C35H43ClN6O3S — CID 144853175

About 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde (PubChem CID 144853175) has the molecular formula C35H43ClN6O3S and a molecular weight of 663.29 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde.

Molecular Properties

• Compound Name: 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde
• PubChem CID: 144853175
• Molecular Formula: C35H43ClN6O3S
• Molecular Weight: 663.29 g/mol
• Exact Mass: 662.28
• IUPAC Name: 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde
• SMILES: CS(C)(C)c1ccc(C=O)cc1.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NC2CCN(C)C2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
• InChI: InChI=1S/C25H29ClN6O2.C10H14OS/c1-15(27)32-22-9-8-19(34-3)12-20(22)24(16-4-6-17(26)7-5-16)30-21(25(32)28)13-23(33)29-18-10-11-31(2)14-18;1-12(2,3)10-6-4-9(8-11)5-7-10/h4-9,12,18,21,27-28H,10-11,13-14H2,1-3H3,(H,29,33);4-8H,1-3H3/b27-15+,28-25+;/t18?,21-;/m0./s1
• InChIKey: FARGYJAFZMGHPT-CROZZYCMSA-N
• XLogP: 6.11
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.29
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde?

The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde (CID 144853175) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde.

What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde?

The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde is CS(C)(C)c1ccc(C=O)cc1.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NC2CCN(C)C2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.

What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde?

The InChIKey is FARGYJAFZMGHPT-CROZZYCMSA-N. The full InChI is InChI=1S/C25H29ClN6O2.C10H14OS/c1-15(27)32-22-9-8-19(34-3)12-20(22)24(16-4-6-17(26)7-5-16)30-21(25(32)28)13-23(33)29-18-10-11-31(2)14-18;1-12(2,3)10-6-4-9(8-11)5-7-10/h4-9,12,18,21,27-28H,10-11,13-14H2,1-3H3,(H,29,33);4-8H,1-3H3/b27-15+,28-25+;/t18?,21-;/m0./s1.

What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde?

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde has a molecular weight of 663.29 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde is sourced from PubChem (CID 144853175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).