ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate

C14H12N4O5S2 — CID 11025305

IUPACethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(S(C)(=O)=O)ncc2c1=O
InChIInChI=1S/C14H12N4O5S2/c1-3-23-12(20)9-7-18(14-15-4-5-24-14)11-8(10(9)19)6-16-13(17-11)25(2,21)22/h4-7H,3H2,1-2H3
InChIKeyAATNGLCGSQKPNR-UHFFFAOYSA-N
MW380.41 g/mol
LogP0.82
Rot. Bonds4

About ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11025305) has the molecular formula C14H12N4O5S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID11025305
Molecular FormulaC14H12N4O5S2
Molecular Weight380.41 g/mol
Exact Mass380.02
IUPAC Nameethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(S(C)(=O)=O)ncc2c1=O
InChIInChI=1S/C14H12N4O5S2/c1-3-23-12(20)9-7-18(14-15-4-5-24-14)11-8(10(9)19)6-16-13(17-11)25(2,21)22/h4-7H,3H2,1-2H3
InChIKeyAATNGLCGSQKPNR-UHFFFAOYSA-N
XLogP0.82
TPSA121.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 11025305) is ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cn(-c2nccs2)c2nc(S(C)(=O)=O)ncc2c1=O.
What is the InChIKey of ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AATNGLCGSQKPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S2/c1-3-23-12(20)9-7-18(14-15-4-5-24-14)11-8(10(9)19)6-16-13(17-11)25(2,21)22/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyl-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11025305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).