5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H15ClN2O2S2 — CID 40743352

IUPAC5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H15ClN2O2S2/c1-25-12-6-8-13(9-7-12)26-11-17-22-19(24)18-15(10-27-20(18)23-17)14-4-2-3-5-16(14)21/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyPUCFTDWGZJVCPD-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.61
Rot. Bonds5

About 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 40743352) has the molecular formula C20H15ClN2O2S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID40743352
Molecular FormulaC20H15ClN2O2S2
Molecular Weight414.94 g/mol
Exact Mass414.03
IUPAC Name5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H15ClN2O2S2/c1-25-12-6-8-13(9-7-12)26-11-17-22-19(24)18-15(10-27-20(18)23-17)14-4-2-3-5-16(14)21/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyPUCFTDWGZJVCPD-UHFFFAOYSA-N
XLogP5.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42976450
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 17421901
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55869073
6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 24630087
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
5-(2-chlorophenyl)-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71851985
2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 55574543
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629850

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 40743352) is 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PUCFTDWGZJVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S2/c1-25-12-6-8-13(9-7-12)26-11-17-22-19(24)18-15(10-27-20(18)23-17)14-4-2-3-5-16(14)21/h2-10H,11H2,1H3,(H,22,23,24).
What are the key properties of 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 414.94 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40743352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).