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'}

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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).