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

C28H22N2O4S — CID 157083102

IUPAC5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)N=O)c3c(O[C@@H](CO)c4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=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
InChIKeyADTXHDWQMDYTCC-QHCPKHFHSA-N
MW482.56 g/mol
LogP6.75
Rot. Bonds6

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 Name5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
PubChem CID157083102
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)N=O)c3c(O[C@@H](CO)c4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=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
InChIKeyADTXHDWQMDYTCC-QHCPKHFHSA-N
XLogP6.75
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).