N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C15H13N3O4S — CID 86991422

IUPACN-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC(O)c1ccco1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C15H13N3O4S/c19-11(12-2-1-5-22-12)7-16-13(20)8-3-4-9-10(6-8)17-15(23)18-14(9)21/h1-6,11,19H,7H2,(H,16,20)(H2,17,18,21,23)
InChIKeyQXXBFEAHSQBEEI-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.64
Rot. Bonds4

About N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 86991422) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID86991422
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC(O)c1ccco1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C15H13N3O4S/c19-11(12-2-1-5-22-12)7-16-13(20)8-3-4-9-10(6-8)17-15(23)18-14(9)21/h1-6,11,19H,7H2,(H,16,20)(H2,17,18,21,23)
InChIKeyQXXBFEAHSQBEEI-UHFFFAOYSA-N
XLogP1.64
TPSA111.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 75414966
3,4-dichloro-N-[2-(furan-2-yl)-2-hydroxyethyl]benzamide
CID 110889301
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[2-(furan-2-yl)-2-hydroxyethyl]-3,4-dimethoxybenzamide
CID 78867802
4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814347
5-bromo-N-[2-(furan-2-yl)-2-hydroxyethyl]thiophene-3-carboxamide
CID 110889015
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 91644625
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methylthiophene-2-carboxamide
CID 110889308

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 86991422) is N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCC(O)c1ccco1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QXXBFEAHSQBEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-11(12-2-1-5-22-12)7-16-13(20)8-3-4-9-10(6-8)17-15(23)18-14(9)21/h1-6,11,19H,7H2,(H,16,20)(H2,17,18,21,23).
What are the key properties of N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 86991422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).