methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C28H29N3O6S2 — CID 18910625

About methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18910625) has the molecular formula C28H29N3O6S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 18910625
• Molecular Formula: C28H29N3O6S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.15
• IUPAC Name: methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C28H29N3O6S2/c1-3-22(26(33)30-27-24(28(34)37-2)21-13-5-4-6-14-23(21)39-27)38-20-12-8-10-18(16-20)29-25(32)17-9-7-11-19(15-17)31(35)36/h7-12,15-16,22H,3-6,13-14H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: WRMPKNVTODTHIC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18910625) is methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.

What is the InChIKey of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is WRMPKNVTODTHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S2/c1-3-22(26(33)30-27-24(28(34)37-2)21-13-5-4-6-14-23(21)39-27)38-20-12-8-10-18(16-20)29-25(32)17-9-7-11-19(15-17)31(35)36/h7-12,15-16,22H,3-6,13-14H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18910625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).