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

C33H40N2O4S2 — CID 18911558

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

ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18911558) has the molecular formula C33H40N2O4S2 and a molecular weight of 592.83 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18911558
• Molecular Formula: C33H40N2O4S2
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.24
• IUPAC Name: ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C)cc3)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C33H40N2O4S2/c1-7-26(40-24-11-9-10-23(19-24)34-29(36)21-14-12-20(3)13-15-21)30(37)35-31-28(32(38)39-8-2)25-17-16-22(33(4,5)6)18-27(25)41-31/h9-15,19,22,26H,7-8,16-18H2,1-6H3,(H,34,36)(H,35,37)
• InChIKey: PAJVHMULXPQRKW-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	8.15
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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18911558) is ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PAJVHMULXPQRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4S2/c1-7-26(40-24-11-9-10-23(19-24)34-29(36)21-14-12-20(3)13-15-21)30(37)35-31-28(32(38)39-8-2)25-17-16-22(33(4,5)6)18-27(25)41-31/h9-15,19,22,26H,7-8,16-18H2,1-6H3,(H,34,36)(H,35,37).

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

ethyl 6-tert-butyl-2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 592.83 g/mol, XLogP of 8.15, 9 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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18911558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).