methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H32Cl2N2O4S2 — CID 18909247

About methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909247) has the molecular formula C30H32Cl2N2O4S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18909247
• Molecular Formula: C30H32Cl2N2O4S2
• Molecular Weight: 619.64 g/mol
• Exact Mass: 618.12
• IUPAC Name: methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C30H32Cl2N2O4S2/c1-16(39-20-8-6-7-19(15-20)33-27(36)21-12-10-18(31)14-23(21)32)26(35)34-28-25(29(37)38-5)22-11-9-17(30(2,3)4)13-24(22)40-28/h6-8,10,12,14-17H,9,11,13H2,1-5H3,(H,33,36)(H,34,35)
• InChIKey: KDNPSXRYPLUKGN-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909247) is methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is KDNPSXRYPLUKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O4S2/c1-16(39-20-8-6-7-19(15-20)33-27(36)21-12-10-18(31)14-23(21)32)26(35)34-28-25(29(37)38-5)22-11-9-17(30(2,3)4)13-24(22)40-28/h6-8,10,12,14-17H,9,11,13H2,1-5H3,(H,33,36)(H,34,35).

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

methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 619.64 g/mol, XLogP of 8.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).