4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide

C13H12ClN5O2S — CID 4770012

IUPAC4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide
SMILESCc1cc2c(=O)n(NC(=O)c3nn(C)cc3Cl)c(C)nc2s1
InChIInChI=1S/C13H12ClN5O2S/c1-6-4-8-12(22-6)15-7(2)19(13(8)21)17-11(20)10-9(14)5-18(3)16-10/h4-5H,1-3H3,(H,17,20)
InChIKeyAEQHLSDJDSZJKY-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.85
Rot. Bonds2

About 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide

4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 4770012) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide
PubChem CID4770012
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC Name4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide
SMILESCc1cc2c(=O)n(NC(=O)c3nn(C)cc3Cl)c(C)nc2s1
InChIInChI=1S/C13H12ClN5O2S/c1-6-4-8-12(22-6)15-7(2)19(13(8)21)17-11(20)10-9(14)5-18(3)16-10/h4-5H,1-3H3,(H,17,20)
InChIKeyAEQHLSDJDSZJKY-UHFFFAOYSA-N
XLogP1.85
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide (CID 4770012) is 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide is Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Cl)c(C)nc2s1.
What is the InChIKey of 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is AEQHLSDJDSZJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c1-6-4-8-12(22-6)15-7(2)19(13(8)21)17-11(20)10-9(14)5-18(3)16-10/h4-5H,1-3H3,(H,17,20).
What are the key properties of 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide?
4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 337.79 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4770012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).