methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H34N2O4S2 — CID 18909078

About methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909078) has the molecular formula C34H34N2O4S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18909078
• Molecular Formula: C34H34N2O4S2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.20
• IUPAC Name: methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C(=O)OC)CCC(c2ccccc2)C3)c2ccccc2)c1
• InChI: InChI=1S/C34H34N2O4S2/c1-3-11-29(37)35-25-16-10-17-26(21-25)41-31(23-14-8-5-9-15-23)32(38)36-33-30(34(39)40-2)27-19-18-24(20-28(27)42-33)22-12-6-4-7-13-22/h4-10,12-17,21,24,31H,3,11,18-20H2,1-2H3,(H,35,37)(H,36,38)
• InChIKey: HPFWZPJLKKVFLB-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909078) is methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C(=O)OC)CCC(c2ccccc2)C3)c2ccccc2)c1.

What is the InChIKey of methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HPFWZPJLKKVFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4S2/c1-3-11-29(37)35-25-16-10-17-26(21-25)41-31(23-14-8-5-9-15-23)32(38)36-33-30(34(39)40-2)27-19-18-24(20-28(27)42-33)22-12-6-4-7-13-22/h4-10,12-17,21,24,31H,3,11,18-20H2,1-2H3,(H,35,37)(H,36,38).

What are the key properties of methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 8.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).