2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

C26H25ClN2O2S2 — CID 126118444

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C
InChIInChI=1S/C26H25ClN2O2S2/c1-4-6-22-16(3)23-24(33-22)28-26(32-15-21(30)18-9-11-19(27)12-10-18)29(25(23)31)20-13-7-17(5-2)8-14-20/h7-14H,4-6,15H2,1-3H3
InChIKeyBNFUFWIFAMASJD-UHFFFAOYSA-N
MW497.09 g/mol
LogP6.90
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126118444) has the molecular formula C26H25ClN2O2S2 and a molecular weight of 497.09 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126118444
Molecular FormulaC26H25ClN2O2S2
Molecular Weight497.09 g/mol
Exact Mass496.10
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C
InChIInChI=1S/C26H25ClN2O2S2/c1-4-6-22-16(3)23-24(33-22)28-26(32-15-21(30)18-9-11-19(27)12-10-18)29(25(23)31)20-13-7-17(5-2)8-14-20/h7-14H,4-6,15H2,1-3H3
InChIKeyBNFUFWIFAMASJD-UHFFFAOYSA-N
XLogP6.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(3-chloro-4-fluorophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126126157
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126123904
3-(4-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126126890
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126122463

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126118444) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccc(CC)cc3)c(=O)c2c1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BNFUFWIFAMASJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S2/c1-4-6-22-16(3)23-24(33-22)28-26(32-15-21(30)18-9-11-19(27)12-10-18)29(25(23)31)20-13-7-17(5-2)8-14-20/h7-14H,4-6,15H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.09 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126118444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).