N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide

C29H28ClN7O4S2 — CID 53304650

About N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide

N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide (PubChem CID 53304650) has the molecular formula C29H28ClN7O4S2 and a molecular weight of 638.18 g/mol. Its IUPAC name is N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
• PubChem CID: 53304650
• Molecular Formula: C29H28ClN7O4S2
• Molecular Weight: 638.18 g/mol
• Exact Mass: 637.13
• IUPAC Name: N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
• SMILES: O=C(CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1
• InChI: InChI=1S/C29H28ClN7O4S2/c30-16-24(38)31-28-21(20-13-7-8-14-22(20)43-28)15-23-32-35-29(37(23)36-27(41)19-11-5-2-6-12-19)42-17-25(39)33-34-26(40)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2,(H,31,38)(H,33,39)(H,34,40)(H,36,41)
• InChIKey: FEGLECKDGAKPIQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 147.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.18
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide?

The IUPAC name of N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide (CID 53304650) is N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide.

What is the SMILES notation for N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide?

The canonical SMILES for N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide is O=C(CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1.

What is the InChIKey of N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide?

The InChIKey is FEGLECKDGAKPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O4S2/c30-16-24(38)31-28-21(20-13-7-8-14-22(20)43-28)15-23-32-35-29(37(23)36-27(41)19-11-5-2-6-12-19)42-17-25(39)33-34-26(40)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2,(H,31,38)(H,33,39)(H,34,40)(H,36,41).

What are the key properties of N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide?

N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide has a molecular weight of 638.18 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 53304650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).