N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H19N3O3S — CID 95160496

IUPACN-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)c1ccccc1OC
InChIInChI=1S/C19H19N3O3S/c1-3-14(12-6-4-5-7-16(12)25-2)20-17(23)11-8-9-13-15(10-11)21-19(26)22-18(13)24/h4-10,14H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t14-/m0/s1
InChIKeyIDQYJBHQJJGNEU-AWEZNQCLSA-N
MW369.45 g/mol
LogP3.48
Rot. Bonds5

About N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 95160496) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID95160496
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)c1ccccc1OC
InChIInChI=1S/C19H19N3O3S/c1-3-14(12-6-4-5-7-16(12)25-2)20-17(23)11-8-9-13-15(10-11)21-19(26)22-18(13)24/h4-10,14H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t14-/m0/s1
InChIKeyIDQYJBHQJJGNEU-AWEZNQCLSA-N
XLogP3.48
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
CID 95157040
N-[(1R)-1-(2-methoxyphenyl)propyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976267
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
2-chloro-N-[(1S)-1-(2-methoxyphenyl)propyl]benzamide
CID 38839315
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 91644625
N-[(1R)-1-(2-methoxyphenyl)propyl]-1H-indazole-3-carboxamide
CID 38836920
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-ethoxy-4-methoxybenzamide
CID 55901936
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 95160496) is N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC[C@H](NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)c1ccccc1OC.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is IDQYJBHQJJGNEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-14(12-6-4-5-7-16(12)25-2)20-17(23)11-8-9-13-15(10-11)21-19(26)22-18(13)24/h4-10,14H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95160496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).