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

C19H14ClFN2O3S — CID 169423078

IUPAC(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESO=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=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)/t15-/m1/s1
InChIKeyCXWLJEFNFIICLC-OAHLLOKOSA-N
MW404.85 g/mol
LogP3.93
Rot. Bonds2

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

(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide (PubChem CID 169423078) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide.

Molecular Properties

Compound Name(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
PubChem CID169423078
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESO=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=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)/t15-/m1/s1
InChIKeyCXWLJEFNFIICLC-OAHLLOKOSA-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 (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide with MolForge

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Related Compounds

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MAT-POS-5cd9ea36-9
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6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1lambda6,2-benzothiazine-4-carboxamide
CID 169423284
6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1lambda6,2-benzothiazine-4-carboxamide
CID 169423304

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
The IUPAC name of (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide (CID 169423078) is (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide.
What is the SMILES notation for (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
The canonical SMILES for (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide is O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
The InChIKey is CXWLJEFNFIICLC-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide?
(4R)-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 (4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide is sourced from PubChem (CID 169423078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).