4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

C19H16ClN5O2S — CID 55372875

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1nn(-c2ccc(C(=O)Nn3c(C)nc4sccc4c3=O)cc2)c(C)c1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-10-16(20)11(2)24(22-10)14-6-4-13(5-7-14)17(26)23-25-12(3)21-18-15(19(25)27)8-9-28-18/h4-9H,1-3H3,(H,23,26)
InChIKeyNXUCMTBVNOPZCV-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.61
Rot. Bonds3

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 55372875) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID55372875
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1nn(-c2ccc(C(=O)Nn3c(C)nc4sccc4c3=O)cc2)c(C)c1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-10-16(20)11(2)24(22-10)14-6-4-13(5-7-14)17(26)23-25-12(3)21-18-15(19(25)27)8-9-28-18/h4-9H,1-3H3,(H,23,26)
InChIKeyNXUCMTBVNOPZCV-UHFFFAOYSA-N
XLogP3.61
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (CID 55372875) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is Cc1nn(-c2ccc(C(=O)Nn3c(C)nc4sccc4c3=O)cc2)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is NXUCMTBVNOPZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-10-16(20)11(2)24(22-10)14-6-4-13(5-7-14)17(26)23-25-12(3)21-18-15(19(25)27)8-9-28-18/h4-9H,1-3H3,(H,23,26).
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 413.89 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 55372875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).