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

C37H37N3O5S2 — CID 19321753

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19321753) has the molecular formula C37H37N3O5S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19321753
• Molecular Formula: C37H37N3O5S2
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.22
• IUPAC Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C37H37N3O5S2/c1-3-30(35(43)40-36-32(37(44)45-2)28-20-11-6-12-21-31(28)47-36)46-27-19-13-18-26(23-27)38-34(42)29(22-24-14-7-4-8-15-24)39-33(41)25-16-9-5-10-17-25/h4-5,7-10,13-19,22-23,30H,3,6,11-12,20-21H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/b29-22-
• InChIKey: VOLPGFITLLHOMH-IADYIPOJSA-N
• XLogP: 7.72
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19321753) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.

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

The InChIKey is VOLPGFITLLHOMH-IADYIPOJSA-N. The full InChI is InChI=1S/C37H37N3O5S2/c1-3-30(35(43)40-36-32(37(44)45-2)28-20-11-6-12-21-31(28)47-36)46-27-19-13-18-26(23-27)38-34(42)29(22-24-14-7-4-8-15-24)39-33(41)25-16-9-5-10-17-25/h4-5,7-10,13-19,22-23,30H,3,6,11-12,20-21H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/b29-22-.

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 667.85 g/mol, XLogP of 7.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19321753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).