3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H17N3O2S — CID 24622883

IUPAC3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCC#Cc3ccccc3)ccc2c1=O
InChIInChI=1S/C20H17N3O2S/c1-2-23-19(25)16-11-10-15(13-17(16)22-20(23)26)18(24)21-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,12H2,1H3,(H,21,24)(H,22,26)
InChIKeyJPKXFXFTRSYWFY-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.86
Rot. Bonds3

About 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24622883) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24622883
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCC#Cc3ccccc3)ccc2c1=O
InChIInChI=1S/C20H17N3O2S/c1-2-23-19(25)16-11-10-15(13-17(16)22-20(23)26)18(24)21-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,12H2,1H3,(H,21,24)(H,22,26)
InChIKeyJPKXFXFTRSYWFY-UHFFFAOYSA-N
XLogP2.86
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24622883) is 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)NCC#Cc3ccccc3)ccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JPKXFXFTRSYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-2-23-19(25)16-11-10-15(13-17(16)22-20(23)26)18(24)21-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,12H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24622883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).