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

C37H31FN2O4S2 — CID 18910134

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

methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910134) has the molecular formula C37H31FN2O4S2 and a molecular weight of 650.80 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910134
• Molecular Formula: C37H31FN2O4S2
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.17
• IUPAC Name: methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C37H31FN2O4S2/c1-44-37(43)32-29-20-19-25(23-11-4-2-5-12-23)21-31(29)46-36(32)40-35(42)33(24-13-6-3-7-14-24)45-27-16-10-15-26(22-27)39-34(41)28-17-8-9-18-30(28)38/h2-18,22,25,33H,19-21H2,1H3,(H,39,41)(H,40,42)
• InChIKey: OEERGFGOBHOETH-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910134) is methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is OEERGFGOBHOETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN2O4S2/c1-44-37(43)32-29-20-19-25(23-11-4-2-5-12-23)21-31(29)46-36(32)40-35(42)33(24-13-6-3-7-14-24)45-27-16-10-15-26(22-27)39-34(41)28-17-8-9-18-30(28)38/h2-18,22,25,33H,19-21H2,1H3,(H,39,41)(H,40,42).

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

methyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 8.67, 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-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).