ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H36N2O4S2 — CID 18911525

About ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18911525) has the molecular formula C31H36N2O4S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18911525
• Molecular Formula: C31H36N2O4S2
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.21
• IUPAC Name: ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(C)cc3)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C31H36N2O4S2/c1-6-37-30(36)27-24-15-14-21(31(3,4)5)16-25(24)39-29(27)33-26(34)18-38-23-9-7-8-22(17-23)32-28(35)20-12-10-19(2)11-13-20/h7-13,17,21H,6,14-16,18H2,1-5H3,(H,32,35)(H,33,34)
• InChIKey: PDOAQEVIBNKISN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18911525) is ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc(C)cc3)c2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PDOAQEVIBNKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S2/c1-6-37-30(36)27-24-15-14-21(31(3,4)5)16-25(24)39-29(27)33-26(34)18-38-23-9-7-8-22(17-23)32-28(35)20-12-10-19(2)11-13-20/h7-13,17,21H,6,14-16,18H2,1-5H3,(H,32,35)(H,33,34).

What are the key properties of ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 564.77 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18911525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).