2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H22N2O2S — CID 97314474

IUPAC2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCCC[C@@H]1OCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N2O2S/c1-13-7-5-6-10-16(13)24-12-18-21-19(23)15-11-17(25-20(15)22-18)14-8-3-2-4-9-14/h2-4,8-9,11,13,16H,5-7,10,12H2,1H3,(H,21,22,23)/t13-,16+/m1/s1
InChIKeyOBWBPLIKWLIVAQ-CJNGLKHVSA-N
MW354.47 g/mol
LogP4.75
Rot. Bonds4

About 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 97314474) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID97314474
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCCC[C@@H]1OCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N2O2S/c1-13-7-5-6-10-16(13)24-12-18-21-19(23)15-11-17(25-20(15)22-18)14-8-3-2-4-9-14/h2-4,8-9,11,13,16H,5-7,10,12H2,1H3,(H,21,22,23)/t13-,16+/m1/s1
InChIKeyOBWBPLIKWLIVAQ-CJNGLKHVSA-N
XLogP4.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46444147
2-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55682605
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11926368
propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
CID 56524864
2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 124730751
2-[(3-chlorophenyl)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888382
2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147152
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110881274
2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 95528669
2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065003
2-(3-hydroxyphenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268657

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 97314474) is 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H]1CCCC[C@@H]1OCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OBWBPLIKWLIVAQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13-7-5-6-10-16(13)24-12-18-21-19(23)15-11-17(25-20(15)22-18)14-8-3-2-4-9-14/h2-4,8-9,11,13,16H,5-7,10,12H2,1H3,(H,21,22,23)/t13-,16+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 97314474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).