(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide

C19H15ClN2OS — CID 169408281

IUPAC(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)[C@@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1
InChIKeyUTAUZKDGXZMBJU-OAHLLOKOSA-N
MW354.86 g/mol
LogP5.11
Rot. Bonds2

About (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide

(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide (PubChem CID 169408281) has the molecular formula C19H15ClN2OS and a molecular weight of 354.86 g/mol. Its IUPAC name is (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide.

Molecular Properties

Compound Name(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
PubChem CID169408281
Molecular FormulaC19H15ClN2OS
Molecular Weight354.86 g/mol
Exact Mass354.06
IUPAC Name(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)[C@@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1
InChIKeyUTAUZKDGXZMBJU-OAHLLOKOSA-N
XLogP5.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 156906871
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
(4S)-6-chloro-N-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351
6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423253
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
(4R)-6-chloro-N-(2,6-naphthyridin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 156906883
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906297
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide?
The IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide (CID 169408281) is (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide.
What is the SMILES notation for (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide?
The canonical SMILES for (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide is O=C(Nc1cncc2ccccc12)[C@@H]1CCSc2ccc(Cl)cc21.
What is the InChIKey of (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide?
The InChIKey is UTAUZKDGXZMBJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1.
What are the key properties of (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide?
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide has a molecular weight of 354.86 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide is sourced from PubChem (CID 169408281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).