6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide

C19H14ClFN2O3S — CID 156906267

IUPAC6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESO=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H14ClFN2O3S/c20-12-1-4-18-16(8-12)15(5-6-27(18,25)26)19(24)23-17-10-22-9-11-7-13(21)2-3-14(11)17/h1-4,7-10,15H,5-6H2,(H,23,24)
InChIKeyCXWLJEFNFIICLC-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.93
Rot. Bonds2

About 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide

6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide (PubChem CID 156906267) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
PubChem CID156906267
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESO=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H14ClFN2O3S/c20-12-1-4-18-16(8-12)15(5-6-27(18,25)26)19(24)23-17-10-22-9-11-7-13(21)2-3-14(11)17/h1-4,7-10,15H,5-6H2,(H,23,24)
InChIKeyCXWLJEFNFIICLC-UHFFFAOYSA-N
XLogP3.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
The IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide (CID 156906267) is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
The canonical SMILES for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide is O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
The InChIKey is CXWLJEFNFIICLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c20-12-1-4-18-16(8-12)15(5-6-27(18,25)26)19(24)23-17-10-22-9-11-7-13(21)2-3-14(11)17/h1-4,7-10,15H,5-6H2,(H,23,24).
What are the key properties of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide is sourced from PubChem (CID 156906267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).