(3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C19H16ClN3O2S — CID 44564292

IUPAC(3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C19H16ClN3O2S/c1-19(2)17(24)16(12-7-10(9-21)3-6-15(12)25-19)26-18-22-13-5-4-11(20)8-14(13)23-18/h3-8,16-17,24H,1-2H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyVARRSKARLLYXHL-SJORKVTESA-N
MW385.88 g/mol
LogP4.45
Rot. Bonds2

About (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 44564292) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID44564292
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name(3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C19H16ClN3O2S/c1-19(2)17(24)16(12-7-10(9-21)3-6-15(12)25-19)26-18-22-13-5-4-11(20)8-14(13)23-18/h3-8,16-17,24H,1-2H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyVARRSKARLLYXHL-SJORKVTESA-N
XLogP4.45
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile 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 (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 44564292) is (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is VARRSKARLLYXHL-SJORKVTESA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-19(2)17(24)16(12-7-10(9-21)3-6-15(12)25-19)26-18-22-13-5-4-11(20)8-14(13)23-18/h3-8,16-17,24H,1-2H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 385.88 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 44564292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).