3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one

C22H25N3O2S — CID 11892366

IUPAC3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1n1c(SCC(=O)c2ccc[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O2S/c1-14-7-5-11-19(15(14)2)25-21(27)16-8-3-4-9-17(16)24-22(25)28-13-20(26)18-10-6-12-23-18/h3-4,6,8-10,12,14-15,19,23H,5,7,11,13H2,1-2H3/t14-,15-,19+/m1/s1
InChIKeyVDGHRJFXXPAJPS-CLCXKQKWSA-N
MW395.53 g/mol
LogP4.70
Rot. Bonds5

About 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one

3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 11892366) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID11892366
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1n1c(SCC(=O)c2ccc[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O2S/c1-14-7-5-11-19(15(14)2)25-21(27)16-8-3-4-9-17(16)24-22(25)28-13-20(26)18-10-6-12-23-18/h3-4,6,8-10,12,14-15,19,23H,5,7,11,13H2,1-2H3/t14-,15-,19+/m1/s1
InChIKeyVDGHRJFXXPAJPS-CLCXKQKWSA-N
XLogP4.70
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911213
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 11911134
3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4833415
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one (CID 11892366) is 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one is C[C@@H]1[C@H](C)CCC[C@@H]1n1c(SCC(=O)c2ccc[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is VDGHRJFXXPAJPS-CLCXKQKWSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-7-5-11-19(15(14)2)25-21(27)16-8-3-4-9-17(16)24-22(25)28-13-20(26)18-10-6-12-23-18/h3-4,6,8-10,12,14-15,19,23H,5,7,11,13H2,1-2H3/t14-,15-,19+/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one?
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 395.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 11892366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).