1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide

C14H13N5O2S — CID 5241787

IUPAC1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
SMILESCCn1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(C(N)=O)n1
InChIInChI=1S/C14H13N5O2S/c1-2-18-7-10(11(17-18)12(15)20)19-13(21)8-5-3-4-6-9(8)16-14(19)22/h3-7H,2H2,1H3,(H2,15,20)(H,16,22)
InChIKeyRPXIHZKBNLSDNS-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.36
Rot. Bonds3

About 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide

1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide (PubChem CID 5241787) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
PubChem CID5241787
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
SMILESCCn1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(C(N)=O)n1
InChIInChI=1S/C14H13N5O2S/c1-2-18-7-10(11(17-18)12(15)20)19-13(21)8-5-3-4-6-9(8)16-14(19)22/h3-7H,2H2,1H3,(H2,15,20)(H,16,22)
InChIKeyRPXIHZKBNLSDNS-UHFFFAOYSA-N
XLogP1.36
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 23768763
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775218
3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775290
N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4098321
3-(3,4-dipropoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 22108087
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 135017548
N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
3-(5-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3332007
3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 10828921

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide (CID 5241787) is 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide is CCn1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(C(N)=O)n1.
What is the InChIKey of 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
The InChIKey is RPXIHZKBNLSDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-2-18-7-10(11(17-18)12(15)20)19-13(21)8-5-3-4-6-9(8)16-14(19)22/h3-7H,2H2,1H3,(H2,15,20)(H,16,22).
What are the key properties of 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide has a molecular weight of 315.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 5241787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).