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

C30H32N2O4S2 — CID 18909173

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

methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18909173) has the molecular formula C30H32N2O4S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 18909173
• Molecular Formula: C30H32N2O4S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.18
• IUPAC Name: methyl 2-[2-[3-[[(E)-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)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C30H32N2O4S2/c1-3-24(28(34)32-29-27(30(35)36-2)23-15-8-5-9-16-25(23)38-29)37-22-14-10-13-21(19-22)31-26(33)18-17-20-11-6-4-7-12-20/h4,6-7,10-14,17-19,24H,3,5,8-9,15-16H2,1-2H3,(H,31,33)(H,32,34)/b18-17+
• InChIKey: IHHOJXFZCCARFX-ISLYRVAYSA-N
• XLogP: 6.96
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(E)-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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18909173) is methyl 2-[2-[3-[[(E)-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-[[(E)-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-[[(E)-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)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.

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

The InChIKey is IHHOJXFZCCARFX-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H32N2O4S2/c1-3-24(28(34)32-29-27(30(35)36-2)23-15-8-5-9-16-25(23)38-29)37-22-14-10-13-21(19-22)31-26(33)18-17-20-11-6-4-7-12-20/h4,6-7,10-14,17-19,24H,3,5,8-9,15-16H2,1-2H3,(H,31,33)(H,32,34)/b18-17+.

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

methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 548.73 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18909173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).