[1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C29H20Cl2N4O4S — CID 3727661

About [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 3727661) has the molecular formula C29H20Cl2N4O4S and a molecular weight of 591.48 g/mol. Its IUPAC name is [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
• PubChem CID: 3727661
• Molecular Formula: C29H20Cl2N4O4S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.06
• IUPAC Name: [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
• SMILES: N#Cc1c(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C29H20Cl2N4O4S/c30-17-10-11-20(23(31)13-17)29(38)39-24-12-9-16-5-1-2-6-18(16)22(24)15-33-35-27(37)26(36)34-28-21(14-32)19-7-3-4-8-25(19)40-28/h1-2,5-6,9-13,15H,3-4,7-8H2,(H,34,36)(H,35,37)
• InChIKey: KJBXNUBUYQRNGG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 120.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

The IUPAC name of [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 3727661) is [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

What is the SMILES notation for [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

The canonical SMILES for [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is N#Cc1c(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)sc2c1CCCC2.

What is the InChIKey of [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

The InChIKey is KJBXNUBUYQRNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4O4S/c30-17-10-11-20(23(31)13-17)29(38)39-24-12-9-16-5-1-2-6-18(16)22(24)15-33-35-27(37)26(36)34-28-21(14-32)19-7-3-4-8-25(19)40-28/h1-2,5-6,9-13,15H,3-4,7-8H2,(H,34,36)(H,35,37).

What are the key properties of [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

[1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 591.48 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3727661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).