3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H17N3O3S — CID 4607987

IUPAC3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIInChI=1S/C17H17N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h3-8,10H,9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeySOQVQAIFHYWFDE-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.84
Rot. Bonds4

About 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4607987) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4607987
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIInChI=1S/C17H17N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h3-8,10H,9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeySOQVQAIFHYWFDE-UHFFFAOYSA-N
XLogP2.84
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.84
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

N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86913037
diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
CID 2517903
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3237100
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 866383
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46635929
3-ethyl-N-[2-(furan-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 47051903
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4607987) is 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is SOQVQAIFHYWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10(2)18-15(21)11-5-6-13-14(8-11)19-17(24)20(16(13)22)9-12-4-3-7-23-12/h3-8,10H,9H2,1-2H3,(H,18,21)(H,19,24).
What are the key properties of 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4607987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).