(3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C19H13ClFNO3S — CID 24657424

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1CC(C(=O)OCc2sc3ccccc3c2Cl)c2ccc(F)cc2N1
InChIInChI=1S/C19H13ClFNO3S/c20-18-12-3-1-2-4-15(12)26-16(18)9-25-19(24)13-8-17(23)22-14-7-10(21)5-6-11(13)14/h1-7,13H,8-9H2,(H,22,23)
InChIKeyIQMIBITZGJPUGL-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.86
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 24657424) has the molecular formula C19H13ClFNO3S and a molecular weight of 389.84 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID24657424
Molecular FormulaC19H13ClFNO3S
Molecular Weight389.84 g/mol
Exact Mass389.03
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1CC(C(=O)OCc2sc3ccccc3c2Cl)c2ccc(F)cc2N1
InChIInChI=1S/C19H13ClFNO3S/c20-18-12-3-1-2-4-15(12)26-16(18)9-25-19(24)13-8-17(23)22-14-7-10(21)5-6-11(13)14/h1-7,13H,8-9H2,(H,22,23)
InChIKeyIQMIBITZGJPUGL-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 24657424) is (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is O=C1CC(C(=O)OCc2sc3ccccc3c2Cl)c2ccc(F)cc2N1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is IQMIBITZGJPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO3S/c20-18-12-3-1-2-4-15(12)26-16(18)9-25-19(24)13-8-17(23)22-14-7-10(21)5-6-11(13)14/h1-7,13H,8-9H2,(H,22,23).
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 24657424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).