2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H23ClN2O2S3 — CID 2459761

IUPAC2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCCSc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H23ClN2O2S3/c1-14-5-10-20(29-4)19(13-14)27-23(28)21-15(2)16(3)32-22(21)26-24(27)31-12-11-30-18-8-6-17(25)7-9-18/h5-10,13H,11-12H2,1-4H3
InChIKeyIDEQNOLBDDBHFS-UHFFFAOYSA-N
MW503.11 g/mol
LogP6.92
Rot. Bonds7

About 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2459761) has the molecular formula C24H23ClN2O2S3 and a molecular weight of 503.11 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID2459761
Molecular FormulaC24H23ClN2O2S3
Molecular Weight503.11 g/mol
Exact Mass502.06
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCCSc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H23ClN2O2S3/c1-14-5-10-20(29-4)19(13-14)27-23(28)21-15(2)16(3)32-22(21)26-24(27)31-12-11-30-18-8-6-17(25)7-9-18/h5-10,13H,11-12H2,1-4H3
InChIKeyIDEQNOLBDDBHFS-UHFFFAOYSA-N
XLogP6.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.11
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2396247
3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 135400018
3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4302345
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41167763
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 41167764
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 1170085
3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 18270451
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 126210030
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 2459761) is 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1-n1c(SCCSc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IDEQNOLBDDBHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S3/c1-14-5-10-20(29-4)19(13-14)27-23(28)21-15(2)16(3)32-22(21)26-24(27)31-12-11-30-18-8-6-17(25)7-9-18/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 503.11 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2459761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).