4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C21H18N4O4S3 — CID 2088816

IUPAC4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nc(C)nc4sc(C(=O)O)c(C)c34)n2)cc1
InChIInChI=1S/C21H18N4O4S3/c1-10-16-18(22-11(2)23-19(16)32-17(10)20(27)28)30-9-15(26)25-21-24-14(8-31-21)12-4-6-13(29-3)7-5-12/h4-8H,9H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyOOICNUJTUPIFBG-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.87
Rot. Bonds7

About 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2088816) has the molecular formula C21H18N4O4S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2088816
Molecular FormulaC21H18N4O4S3
Molecular Weight486.60 g/mol
Exact Mass486.05
IUPAC Name4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nc(C)nc4sc(C(=O)O)c(C)c34)n2)cc1
InChIInChI=1S/C21H18N4O4S3/c1-10-16-18(22-11(2)23-19(16)32-17(10)20(27)28)30-9-15(26)25-21-24-14(8-31-21)12-4-6-13(29-3)7-5-12/h4-8H,9H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyOOICNUJTUPIFBG-UHFFFAOYSA-N
XLogP4.87
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2088816) is 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccc(-c2csc(NC(=O)CSc3nc(C)nc4sc(C(=O)O)c(C)c34)n2)cc1.
What is the InChIKey of 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OOICNUJTUPIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S3/c1-10-16-18(22-11(2)23-19(16)32-17(10)20(27)28)30-9-15(26)25-21-24-14(8-31-21)12-4-6-13(29-3)7-5-12/h4-8H,9H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 486.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2088816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).