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

C18H17N3O2S — CID 95150502

IUPACN-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H17N3O2S/c1-11(12-6-4-3-5-7-12)21(2)17(23)13-8-9-14-15(10-13)19-18(24)20-16(14)22/h3-11H,1-2H3,(H2,19,20,22,24)/t11-/m0/s1
InChIKeyXONCIOVKHGSURB-NSHDSACASA-N
MW339.42 g/mol
LogP3.42
Rot. Bonds3

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

N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 95150502) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID95150502
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H17N3O2S/c1-11(12-6-4-3-5-7-12)21(2)17(23)13-8-9-14-15(10-13)19-18(24)20-16(14)22/h3-11H,1-2H3,(H2,19,20,22,24)/t11-/m0/s1
InChIKeyXONCIOVKHGSURB-NSHDSACASA-N
XLogP3.42
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
CID 52536131
N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95263497
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95045611
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134003965
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51128284
4-amino-N,3-dimethyl-N-(1-phenylethyl)benzamide
CID 60939381
4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
CID 95157040
N-methyl-N-(1-phenylethyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 60939487
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
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
4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 95150502) is N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is C[C@@H](c1ccccc1)N(C)C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XONCIOVKHGSURB-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(12-6-4-3-5-7-12)21(2)17(23)13-8-9-14-15(10-13)19-18(24)20-16(14)22/h3-11H,1-2H3,(H2,19,20,22,24)/t11-/m0/s1.
What are the key properties of N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95150502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).