2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile

C18H21N3OS — CID 11911194

IUPAC2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
SMILESC[C@H]1[C@H](n2c(SCC#N)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C18H21N3OS/c1-12-6-5-9-16(13(12)2)21-17(22)14-7-3-4-8-15(14)20-18(21)23-11-10-19/h3-4,7-8,12-13,16H,5-6,9,11H2,1-2H3/t12-,13+,16+/m0/s1
InChIKeyMDOLAGXYBGKKAL-WOSRLPQWSA-N
MW327.45 g/mol
LogP4.01
Rot. Bonds3

About 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile

2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile (PubChem CID 11911194) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
PubChem CID11911194
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
SMILESC[C@H]1[C@H](n2c(SCC#N)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C18H21N3OS/c1-12-6-5-9-16(13(12)2)21-17(22)14-7-3-4-8-15(14)20-18(21)23-11-10-19/h3-4,7-8,12-13,16H,5-6,9,11H2,1-2H3/t12-,13+,16+/m0/s1
InChIKeyMDOLAGXYBGKKAL-WOSRLPQWSA-N
XLogP4.01
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile with MolForge

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Related Compounds

4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 60564818
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 8954173
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 11911108
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 11935089
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile (CID 11911194) is 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile is C[C@H]1[C@H](n2c(SCC#N)nc3ccccc3c2=O)CCC[C@@H]1C.
What is the InChIKey of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The InChIKey is MDOLAGXYBGKKAL-WOSRLPQWSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-6-5-9-16(13(12)2)21-17(22)14-7-3-4-8-15(14)20-18(21)23-11-10-19/h3-4,7-8,12-13,16H,5-6,9,11H2,1-2H3/t12-,13+,16+/m0/s1.
What are the key properties of 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile has a molecular weight of 327.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 11911194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).