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

C14H13N7O3S — CID 162369483

IUPAC2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESCCSC1=NC(=O)C(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)C(=O)N1
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/h3-6,9H,2H2,1H3,(H,15,22)(H,16,17,23,24)(H,18,19,20,21)
InChIKeyJJTVLMNESDXIRA-UHFFFAOYSA-N
MW359.37 g/mol
LogP0.19
Rot. Bonds4

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

2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide (PubChem CID 162369483) has the molecular formula C14H13N7O3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
PubChem CID162369483
Molecular FormulaC14H13N7O3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESCCSC1=NC(=O)C(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)C(=O)N1
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/h3-6,9H,2H2,1H3,(H,15,22)(H,16,17,23,24)(H,18,19,20,21)
InChIKeyJJTVLMNESDXIRA-UHFFFAOYSA-N
XLogP0.19
TPSA142.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 890652
2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide
CID 162369472
(S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide
CID 155937474
2-butylsulfanyl-N-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]propanamide
CID 154765745
N-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-3-methylsulfanylpropanamide
CID 166313547
N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 21153005
N-[4-(2H-tetrazol-5-yl)phenyl]propanamide
CID 70840081
2-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]propanamide
CID 89606567
N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 110720171
2-ethylsulfanyl-4-hydroxy-6-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
CID 138558828
2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
CID 138558980
ethane;N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 145587262

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide (CID 162369483) is 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide is CCSC1=NC(=O)C(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)C(=O)N1.
What is the InChIKey of 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is JJTVLMNESDXIRA-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/h3-6,9H,2H2,1H3,(H,15,22)(H,16,17,23,24)(H,18,19,20,21).
What are the key properties of 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 359.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4,6-dioxo-N-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 162369483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).