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

C18H15N3O2S — CID 94159469

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(N[C@@H]1CCc2ccccc21)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H15N3O2S/c22-16(19-14-8-6-10-3-1-2-4-12(10)14)11-5-7-13-15(9-11)20-18(24)21-17(13)23/h1-5,7,9,14H,6,8H2,(H,19,22)(H2,20,21,23,24)/t14-/m1/s1
InChIKeyXYHKZKQTJTUAOV-CQSZACIVSA-N
MW337.40 g/mol
LogP3.00
Rot. Bonds2

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

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 94159469) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID94159469
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(N[C@@H]1CCc2ccccc21)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H15N3O2S/c22-16(19-14-8-6-10-3-1-2-4-12(10)14)11-5-7-13-15(9-11)20-18(24)21-17(13)23/h1-5,7,9,14H,6,8H2,(H,19,22)(H2,20,21,23,24)/t14-/m1/s1
InChIKeyXYHKZKQTJTUAOV-CQSZACIVSA-N
XLogP3.00
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Related Compounds

N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124141
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51128284
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
1-cyclohexyl-N-(2,3-dihydro-1H-inden-1-yl)-2-oxo-3H-benzimidazole-5-carboxamide
CID 3232129
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-indole-6-carboxamide
CID 39705283
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710
1-ethyl-2,3-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-quinoxaline-6-carboxamide
CID 2649526
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 170948220
4-cyano-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 47126975

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 94159469) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(N[C@@H]1CCc2ccccc21)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XYHKZKQTJTUAOV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-16(19-14-8-6-10-3-1-2-4-12(10)14)11-5-7-13-15(9-11)20-18(24)21-17(13)23/h1-5,7,9,14H,6,8H2,(H,19,22)(H2,20,21,23,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 94159469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).