N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H17N3O2S — CID 51128284

IUPACN-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)C1CCc2ccccc21
InChIInChI=1S/C19H17N3O2S/c1-22(16-9-7-11-4-2-3-5-13(11)16)18(24)12-6-8-14-15(10-12)20-19(25)21-17(14)23/h2-6,8,10,16H,7,9H2,1H3,(H2,20,21,23,25)
InChIKeyOJGVURDWRJIPGW-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.35
Rot. Bonds2

About N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51128284) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51128284
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)C1CCc2ccccc21
InChIInChI=1S/C19H17N3O2S/c1-22(16-9-7-11-4-2-3-5-13(11)16)18(24)12-6-8-14-15(10-12)20-19(25)21-17(14)23/h2-6,8,10,16H,7,9H2,1H3,(H2,20,21,23,25)
InChIKeyOJGVURDWRJIPGW-UHFFFAOYSA-N
XLogP3.35
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.35
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-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95979305
N-(2,3-dihydro-1H-inden-1-yl)-3-ethyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 71940191
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94159469
4-amino-N-(2,3-dihydro-1H-inden-1-yl)-N-methylbenzamide
CID 43575493
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 99790409
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-1-yl)-N-methylbenzamide
CID 81295054
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-N-methylbenzamide
CID 18283889
3-(chloromethyl)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylbenzamide
CID 43578962
N-methyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-quinoline-6-carboxamide
CID 51724937
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-4-methylsulfonylbenzamide
CID 25493349
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95150502
N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42884040

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51128284) is N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)C1CCc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OJGVURDWRJIPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-22(16-9-7-11-4-2-3-5-13(11)16)18(24)12-6-8-14-15(10-12)20-19(25)21-17(14)23/h2-6,8,10,16H,7,9H2,1H3,(H2,20,21,23,25).
What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51128284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).