N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H17N3O2S2 — CID 95263497

IUPACN-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc([C@H](C)N(C)C(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)s1
InChIInChI=1S/C17H17N3O2S2/c1-9-4-7-14(24-9)10(2)20(3)16(22)11-5-6-12-13(8-11)18-17(23)19-15(12)21/h4-8,10H,1-3H3,(H2,18,19,21,23)/t10-/m0/s1
InChIKeyGVQDOKTXWDHJCW-JTQLQIEISA-N
MW359.48 g/mol
LogP3.79
Rot. Bonds3

About N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 95263497) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID95263497
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc([C@H](C)N(C)C(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)s1
InChIInChI=1S/C17H17N3O2S2/c1-9-4-7-14(24-9)10(2)20(3)16(22)11-5-6-12-13(8-11)18-17(23)19-15(12)21/h4-8,10H,1-3H3,(H2,18,19,21,23)/t10-/m0/s1
InChIKeyGVQDOKTXWDHJCW-JTQLQIEISA-N
XLogP3.79
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.79
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

N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
CID 52536131
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95150502
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95045611
3-bromo-N,4-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 81472617
N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95979305
4-bromo-3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 81307886
3-amino-4-methoxy-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 61116791
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134003965
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51128284
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
5-bromo-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 61076317

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 95263497) is N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1ccc([C@H](C)N(C)C(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)s1.
What is the InChIKey of N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is GVQDOKTXWDHJCW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-9-4-7-14(24-9)10(2)20(3)16(22)11-5-6-12-13(8-11)18-17(23)19-15(12)21/h4-8,10H,1-3H3,(H2,18,19,21,23)/t10-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95263497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).