N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H17N3O3S — CID 51266621

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1cc2ccccc2o1
InChIInChI=1S/C20H17N3O3S/c1-11(17-10-12-5-3-4-6-16(12)26-17)21-18(24)13-7-8-14-15(9-13)22-20(27)23(2)19(14)25/h3-11H,1-2H3,(H,21,24)(H,22,27)
InChIKeyGNXMBENWSABVTF-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.83
Rot. Bonds3

About N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51266621) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51266621
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1cc2ccccc2o1
InChIInChI=1S/C20H17N3O3S/c1-11(17-10-12-5-3-4-6-16(12)26-17)21-18(24)13-7-8-14-15(9-13)22-20(27)23(2)19(14)25/h3-11H,1-2H3,(H,21,24)(H,22,27)
InChIKeyGNXMBENWSABVTF-UHFFFAOYSA-N
XLogP3.83
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24545460
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 94001499
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 9194058
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]quinoxaline-6-carboxamide
CID 39966545
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-6-fluoropyridine-3-carboxamide
CID 95318825
3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51131092

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51266621) is N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is GNXMBENWSABVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11(17-10-12-5-3-4-6-16(12)26-17)21-18(24)13-7-8-14-15(9-13)22-20(27)23(2)19(14)25/h3-11H,1-2H3,(H,21,24)(H,22,27).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51266621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).