(6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H24ClN3O3S — CID 40807552

About (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40807552) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 40807552
• Molecular Formula: C24H24ClN3O3S
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.12
• IUPAC Name: (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c2C(=O)Nc2ccccn2)C1
• InChI: InChI=1S/C24H24ClN3O3S/c1-14-9-10-18-19(12-14)32-24(21(18)23(30)27-20-8-3-4-11-26-20)28-22(29)15(2)31-17-7-5-6-16(25)13-17/h3-8,11,13-15H,9-10,12H2,1-2H3,(H,28,29)(H,26,27,30)/t14-,15+/m1/s1
• InChIKey: FSGAASOGCSIQNQ-CABCVRRESA-N
• XLogP: 5.58
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.99
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40807552) is (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)c2C(=O)Nc2ccccn2)C1.

What is the InChIKey of (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is FSGAASOGCSIQNQ-CABCVRRESA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-14-9-10-18-19(12-14)32-24(21(18)23(30)27-20-8-3-4-11-26-20)28-22(29)15(2)31-17-7-5-6-16(25)13-17/h3-8,11,13-15H,9-10,12H2,1-2H3,(H,28,29)(H,26,27,30)/t14-,15+/m1/s1.

What are the key properties of (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40807552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).