2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

C19H17N3O3S3 — CID 31279273

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(CSc3nc4sccc4c(=O)n3C)cs2)cc1OC
InChIInChI=1S/C19H17N3O3S3/c1-22-18(23)13-6-7-26-17(13)21-19(22)28-10-12-9-27-16(20-12)11-4-5-14(24-2)15(8-11)25-3/h4-9H,10H2,1-3H3
InChIKeyJTQQJQFWDXNUQB-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.43
Rot. Bonds6

About 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 31279273) has the molecular formula C19H17N3O3S3 and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID31279273
Molecular FormulaC19H17N3O3S3
Molecular Weight431.56 g/mol
Exact Mass431.04
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(CSc3nc4sccc4c(=O)n3C)cs2)cc1OC
InChIInChI=1S/C19H17N3O3S3/c1-22-18(23)13-6-7-26-17(13)21-19(22)28-10-12-9-27-16(20-12)11-4-5-14(24-2)15(8-11)25-3/h4-9H,10H2,1-3H3
InChIKeyJTQQJQFWDXNUQB-UHFFFAOYSA-N
XLogP4.43
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31273719
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18081752
3-methyl-2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 48551249
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
CID 7468441
3-methyl-2-[[2-(2-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 78764102
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 32795620
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439
3-methyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33340761
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
4-[4-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60563932
10-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40949480

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (CID 31279273) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc(CSc3nc4sccc4c(=O)n3C)cs2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JTQQJQFWDXNUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S3/c1-22-18(23)13-6-7-26-17(13)21-19(22)28-10-12-9-27-16(20-12)11-4-5-14(24-2)15(8-11)25-3/h4-9H,10H2,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31279273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).