6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C22H22N4O2S3 — CID 3557037

IUPAC6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCn1c(SCc2ccncc2)nc2c(sc(=S)n2-c2ccccc2OC)c1=O
InChIInChI=1S/C22H22N4O2S3/c1-3-4-13-25-20(27)18-19(24-21(25)30-14-15-9-11-23-12-10-15)26(22(29)31-18)16-7-5-6-8-17(16)28-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCSRVVWUELNPTRX-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.47
Rot. Bonds8

About 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3557037) has the molecular formula C22H22N4O2S3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3557037
Molecular FormulaC22H22N4O2S3
Molecular Weight470.65 g/mol
Exact Mass470.09
IUPAC Name6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCn1c(SCc2ccncc2)nc2c(sc(=S)n2-c2ccccc2OC)c1=O
InChIInChI=1S/C22H22N4O2S3/c1-3-4-13-25-20(27)18-19(24-21(25)30-14-15-9-11-23-12-10-15)26(22(29)31-18)16-7-5-6-8-17(16)28-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCSRVVWUELNPTRX-UHFFFAOYSA-N
XLogP5.47
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3642996
2-[[3-(4-ethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
CID 4250943
5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3312114
2-[[3-(3,4-dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
CID 5071019
2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
CID 4064735
5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 155977492
3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 22589827
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479115
3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921392
N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 23904957
5-(2-methoxyanilino)-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 71592767

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3557037) is 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCCCn1c(SCc2ccncc2)nc2c(sc(=S)n2-c2ccccc2OC)c1=O.
What is the InChIKey of 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CSRVVWUELNPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S3/c1-3-4-13-25-20(27)18-19(24-21(25)30-14-15-9-11-23-12-10-15)26(22(29)31-18)16-7-5-6-8-17(16)28-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 470.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3557037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).