2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide

C14H13N7O3S — CID 138558828

IUPAC2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESCCSc1nc(O)c(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13N7O3S/c1-2-25-14-16-12(23)9(13(24)17-14)11(22)15-8-5-3-7(4-6-8)10-18-20-21-19-10/h3-6H,2H2,1H3,(H,15,22)(H2,16,17,23,24)(H,18,19,20,21)
InChIKeyKCMFZUUGRZMYJC-UHFFFAOYSA-N
MW359.37 g/mol
LogP1.02
Rot. Bonds5

About 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide

2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide (PubChem CID 138558828) has the molecular formula C14H13N7O3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
PubChem CID138558828
Molecular FormulaC14H13N7O3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESCCSc1nc(O)c(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13N7O3S/c1-2-25-14-16-12(23)9(13(24)17-14)11(22)15-8-5-3-7(4-6-8)10-18-20-21-19-10/h3-6H,2H2,1H3,(H,15,22)(H2,16,17,23,24)(H,18,19,20,21)
InChIKeyKCMFZUUGRZMYJC-UHFFFAOYSA-N
XLogP1.02
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide (CID 138558828) is 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide is CCSc1nc(O)c(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is KCMFZUUGRZMYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3S/c1-2-25-14-16-12(23)9(13(24)17-14)11(22)15-8-5-3-7(4-6-8)10-18-20-21-19-10/h3-6H,2H2,1H3,(H,15,22)(H2,16,17,23,24)(H,18,19,20,21).
What are the key properties of 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 359.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 138558828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).