5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide

C28H22N2O4S — CID 157083102

About 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide

5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide (PubChem CID 157083102) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
• PubChem CID: 157083102
• Molecular Formula: C28H22N2O4S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.13
• IUPAC Name: 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
• SMILES: Cc1c(-c2cc(C(=O)N=O)c3c(O[C@@H](CO)c4ccccc4)ccc(C)c3n2)sc2ccccc12
• InChI: InChI=1S/C28H22N2O4S/c1-16-12-13-22(34-23(15-31)18-8-4-3-5-9-18)25-20(28(32)30-33)14-21(29-26(16)25)27-17(2)19-10-6-7-11-24(19)35-27/h3-14,23,31H,15H2,1-2H3/t23-/m0/s1
• InChIKey: ADTXHDWQMDYTCC-QHCPKHFHSA-N
• XLogP: 6.75
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?

The IUPAC name of 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide (CID 157083102) is 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide.

What is the SMILES notation for 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?

The canonical SMILES for 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide is Cc1c(-c2cc(C(=O)N=O)c3c(O[C@@H](CO)c4ccccc4)ccc(C)c3n2)sc2ccccc12.

What is the InChIKey of 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?

The InChIKey is ADTXHDWQMDYTCC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22N2O4S/c1-16-12-13-22(34-23(15-31)18-8-4-3-5-9-18)25-20(28(32)30-33)14-21(29-26(16)25)27-17(2)19-10-6-7-11-24(19)35-27/h3-14,23,31H,15H2,1-2H3/t23-/m0/s1.

What are the key properties of 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?

5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide is sourced from PubChem (CID 157083102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).