N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H21N3O3S2 — CID 124731154

IUPACN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S2/c1-2-25(23)14-6-4-3-5-12(14)18-15(21)10-7-8-11-13(9-10)19-17(24)20-16(11)22/h7-9,12,14H,2-6H2,1H3,(H,18,21)(H2,19,20,22,24)/t12-,14-,25+/m1/s1
InChIKeyIQDQOFQKWJZHPJ-GLAPUPDPSA-N
MW379.51 g/mol
LogP2.40
Rot. Bonds4

About N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 124731154) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID124731154
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C17H21N3O3S2/c1-2-25(23)14-6-4-3-5-12(14)18-15(21)10-7-8-11-13(9-10)19-17(24)20-16(11)22/h7-9,12,14H,2-6H2,1H3,(H,18,21)(H2,19,20,22,24)/t12-,14-,25+/m1/s1
InChIKeyIQDQOFQKWJZHPJ-GLAPUPDPSA-N
XLogP2.40
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775
N-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 124866470
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99817259
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395
N-(2-ethylsulfinylcyclohexyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561380
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94159469
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 96785208
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 124731154) is N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is IQDQOFQKWJZHPJ-GLAPUPDPSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-2-25(23)14-6-4-3-5-12(14)18-15(21)10-7-8-11-13(9-10)19-17(24)20-16(11)22/h7-9,12,14H,2-6H2,1H3,(H,18,21)(H2,19,20,22,24)/t12-,14-,25+/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 124731154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).