3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C19H21N3O2S2 — CID 2052836

IUPAC3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCCC3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C19H21N3O2S2/c1-13-4-6-14(7-5-13)22-18(24)17-15(8-11-25-17)20-19(22)26-12-16(23)21-9-2-3-10-21/h4-7H,2-3,8-12H2,1H3
InChIKeyXTJZJKSNRAHGQW-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.90
Rot. Bonds4

About 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052836) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052836
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCCC3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C19H21N3O2S2/c1-13-4-6-14(7-5-13)22-18(24)17-15(8-11-25-17)20-19(22)26-12-16(23)21-9-2-3-10-21/h4-7H,2-3,8-12H2,1H3
InChIKeyXTJZJKSNRAHGQW-UHFFFAOYSA-N
XLogP2.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

BC11-38
CID 2052828
2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
3-(4-Methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052838
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
5-(4-Dimethylamino-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 715217
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135516285
6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135541177
N-(4-methylphenyl)-2-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-yl)acetamide
CID 651069
2-[4-(4-methylphenyl)-1-piperazinyl]-5-(2-thienylmethylene)-1,3-thiazol-4(5H)-one
CID 1932790
3-Methyl-6-(2-methyl-2,3-dihydroindole-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4129028
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
N-(2,4-dimethylphenyl)-2-(3-oxo-2,3,6,7-tetrahydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)acetamide
CID 2981149

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052836) is 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCCC3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XTJZJKSNRAHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-13-4-6-14(7-5-13)22-18(24)17-15(8-11-25-17)20-19(22)26-12-16(23)21-9-2-3-10-21/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 387.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).