5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide

C27H19FN2O3S — CID 129028039

IUPAC5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)N=O)c3c(OCc4ccc(F)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H19FN2O3S/c1-15-7-12-22(33-14-17-8-10-18(28)11-9-17)24-20(27(31)30-32)13-21(29-25(15)24)26-16(2)19-5-3-4-6-23(19)34-26/h3-13H,14H2,1-2H3
InChIKeyDUVIBVAIQGJWNN-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.36
Rot. Bonds5

About 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide

5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide (PubChem CID 129028039) has the molecular formula C27H19FN2O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
PubChem CID129028039
Molecular FormulaC27H19FN2O3S
Molecular Weight470.53 g/mol
Exact Mass470.11
IUPAC Name5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)N=O)c3c(OCc4ccc(F)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H19FN2O3S/c1-15-7-12-22(33-14-17-8-10-18(28)11-9-17)24-20(27(31)30-32)13-21(29-25(15)24)26-16(2)19-5-3-4-6-23(19)34-26/h3-13H,14H2,1-2H3
InChIKeyDUVIBVAIQGJWNN-UHFFFAOYSA-N
XLogP7.36
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide (CID 129028039) is 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide is Cc1c(-c2cc(C(=O)N=O)c3c(OCc4ccc(F)cc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?
The InChIKey is DUVIBVAIQGJWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O3S/c1-15-7-12-22(33-14-17-8-10-18(28)11-9-17)24-20(27(31)30-32)13-21(29-25(15)24)26-16(2)19-5-3-4-6-23(19)34-26/h3-13H,14H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide?
5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide is sourced from PubChem (CID 129028039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).