(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile

C19H13ClN2O2S — CID 1215128

IUPAC(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(N1)c1ccccc1S2(=O)=O
InChIInChI=1S/C19H13ClN2O2S/c1-11-15(10-21)17(12-6-8-13(20)9-7-12)19-18(22-11)14-4-2-3-5-16(14)25(19,23)24/h2-9,17,22H,1H3/t17-/m1/s1
InChIKeyISAQDGNACQZTAT-QGZVFWFLSA-N
MW368.85 g/mol
LogP3.98
Rot. Bonds1

About (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile

(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 1215128) has the molecular formula C19H13ClN2O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
PubChem CID1215128
Molecular FormulaC19H13ClN2O2S
Molecular Weight368.85 g/mol
Exact Mass368.04
IUPAC Name(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(N1)c1ccccc1S2(=O)=O
InChIInChI=1S/C19H13ClN2O2S/c1-11-15(10-21)17(12-6-8-13(20)9-7-12)19-18(22-11)14-4-2-3-5-16(14)25(19,23)24/h2-9,17,22H,1H3/t17-/m1/s1
InChIKeyISAQDGNACQZTAT-QGZVFWFLSA-N
XLogP3.98
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 5188219
methyl (4S)-4-(4-hydroxyphenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
CID 1215196
(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 946895
4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
CID 122214245
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
CID 98097172
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92893030
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690389
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
CID 140505140
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile (CID 1215128) is (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(N1)c1ccccc1S2(=O)=O.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is ISAQDGNACQZTAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H13ClN2O2S/c1-11-15(10-21)17(12-6-8-13(20)9-7-12)19-18(22-11)14-4-2-3-5-16(14)25(19,23)24/h2-9,17,22H,1H3/t17-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 368.85 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 1215128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).