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

C16H15N3O3S — CID 51120102

IUPAC3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCc3ccoc3)ccc2c1=O
InChIInChI=1S/C16H15N3O3S/c1-2-19-15(21)12-4-3-11(7-13(12)18-16(19)23)14(20)17-8-10-5-6-22-9-10/h3-7,9H,2,8H2,1H3,(H,17,20)(H,18,23)
InChIKeyFYOTXMGRYQTFNB-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.60
Rot. Bonds4

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

3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51120102) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51120102
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCc3ccoc3)ccc2c1=O
InChIInChI=1S/C16H15N3O3S/c1-2-19-15(21)12-4-3-11(7-13(12)18-16(19)23)14(20)17-8-10-5-6-22-9-10/h3-7,9H,2,8H2,1H3,(H,17,20)(H,18,23)
InChIKeyFYOTXMGRYQTFNB-UHFFFAOYSA-N
XLogP2.60
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.60
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-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
N-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24611743
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
3-ethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55818543
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122132347
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
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-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51120102) is 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)NCc3ccoc3)ccc2c1=O.
What is the InChIKey of 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is FYOTXMGRYQTFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-19-15(21)12-4-3-11(7-13(12)18-16(19)23)14(20)17-8-10-5-6-22-9-10/h3-7,9H,2,8H2,1H3,(H,17,20)(H,18,23).
What are the key properties of 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51120102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).