2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile

C20H19N3O2S2 — CID 8634296

IUPAC2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
SMILESCc1ccc(-c2csc3nc(SCC#N)n(C[C@H]4CCCO4)c(=O)c23)cc1
InChIInChI=1S/C20H19N3O2S2/c1-13-4-6-14(7-5-13)16-12-27-18-17(16)19(24)23(11-15-3-2-9-25-15)20(22-18)26-10-8-21/h4-7,12,15H,2-3,9-11H2,1H3/t15-/m1/s1
InChIKeyODQCRBOFJUMHTC-OAHLLOKOSA-N
MW397.53 g/mol
LogP4.23
Rot. Bonds5

About 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile

2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile (PubChem CID 8634296) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
PubChem CID8634296
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile
SMILESCc1ccc(-c2csc3nc(SCC#N)n(C[C@H]4CCCO4)c(=O)c23)cc1
InChIInChI=1S/C20H19N3O2S2/c1-13-4-6-14(7-5-13)16-12-27-18-17(16)19(24)23(11-15-3-2-9-25-15)20(22-18)26-10-8-21/h4-7,12,15H,2-3,9-11H2,1H3/t15-/m1/s1
InChIKeyODQCRBOFJUMHTC-OAHLLOKOSA-N
XLogP4.23
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2499603
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3597572
5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 8601227
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 42979253
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23410664
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 30826271
2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 16511291

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile (CID 8634296) is 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile is Cc1ccc(-c2csc3nc(SCC#N)n(C[C@H]4CCCO4)c(=O)c23)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
The InChIKey is ODQCRBOFJUMHTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13-4-6-14(7-5-13)16-12-27-18-17(16)19(24)23(11-15-3-2-9-25-15)20(22-18)26-10-8-21/h4-7,12,15H,2-3,9-11H2,1H3/t15-/m1/s1.
What are the key properties of 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile?
2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile has a molecular weight of 397.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 8634296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).