ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C32H32N2O4S2 — CID 18912012

About ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18912012) has the molecular formula C32H32N2O4S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 18912012
• Molecular Formula: C32H32N2O4S2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.18
• IUPAC Name: ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCCCC2
• InChI: InChI=1S/C32H32N2O4S2/c1-3-38-32(37)28-26-14-5-4-6-15-27(26)40-31(28)34-29(35)20(2)39-25-13-9-12-24(19-25)33-30(36)23-17-16-21-10-7-8-11-22(21)18-23/h7-13,16-20H,3-6,14-15H2,1-2H3,(H,33,36)(H,34,35)
• InChIKey: QOBVXMAYSBROMD-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18912012) is ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is QOBVXMAYSBROMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4S2/c1-3-38-32(37)28-26-14-5-4-6-15-27(26)40-31(28)34-29(35)20(2)39-25-13-9-12-24(19-25)33-30(36)23-17-16-21-10-7-8-11-22(21)18-23/h7-13,16-20H,3-6,14-15H2,1-2H3,(H,33,36)(H,34,35).

What are the key properties of ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18912012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).