methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H28ClNO3S2 — CID 3286114

About methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3286114) has the molecular formula C25H28ClNO3S2 and a molecular weight of 490.09 g/mol. Its IUPAC name is methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3286114
• Molecular Formula: C25H28ClNO3S2
• Molecular Weight: 490.09 g/mol
• Exact Mass: 489.12
• IUPAC Name: methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(=O)OC)C1
• InChI: InChI=1S/C25H28ClNO3S2/c1-6-25(3,4)14-8-10-15-18(12-14)32-23(19(15)24(29)30-5)27-22(28)21-20(26)16-9-7-13(2)11-17(16)31-21/h7,9,11,14H,6,8,10,12H2,1-5H3,(H,27,28)
• InChIKey: LURKXXMJLWDLII-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.09
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3286114) is methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(=O)OC)C1.

What is the InChIKey of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LURKXXMJLWDLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3S2/c1-6-25(3,4)14-8-10-15-18(12-14)32-23(19(15)24(29)30-5)27-22(28)21-20(26)16-9-7-13(2)11-17(16)31-21/h7,9,11,14H,6,8,10,12H2,1-5H3,(H,27,28).

What are the key properties of methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 490.09 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3286114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).