3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H19N3O2S — CID 27660271

IUPAC3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2c1=O
InChIInChI=1S/C19H19N3O2S/c1-3-22-18(24)15-10-9-14(11-16(15)21-19(22)25)17(23)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1
InChIKeyPOCMVTUEJDCDBE-GFCCVEGCSA-N
MW353.45 g/mol
LogP3.57
Rot. Bonds4

About 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 27660271) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID27660271
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2c1=O
InChIInChI=1S/C19H19N3O2S/c1-3-22-18(24)15-10-9-14(11-16(15)21-19(22)25)17(23)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1
InChIKeyPOCMVTUEJDCDBE-GFCCVEGCSA-N
XLogP3.57
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46635929
N-[1-(3-chlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811527
N-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55371607
2-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-3-methylbutanoic acid
CID 119170339

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 27660271) is 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is POCMVTUEJDCDBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-22-18(24)15-10-9-14(11-16(15)21-19(22)25)17(23)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1.
What are the key properties of 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27660271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).