N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H24FN3O2S — CID 92652877

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H24FN3O2S/c1-13-4-3-5-19(14(13)2)25-21(28)15-6-11-18-20(12-15)26-23(30)27(22(18)29)17-9-7-16(24)8-10-17/h6-14,19H,3-5H2,1-2H3,(H,25,28)(H,26,30)/t13-,14-,19-/m1/s1
InChIKeyRANNKQFXRWOOEF-PJIJBLCYSA-N
MW425.53 g/mol
LogP4.74
Rot. Bonds3

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 92652877) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID92652877
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H24FN3O2S/c1-13-4-3-5-19(14(13)2)25-21(28)15-6-11-18-20(12-15)26-23(30)27(22(18)29)17-9-7-16(24)8-10-17/h6-14,19H,3-5H2,1-2H3,(H,25,28)(H,26,30)/t13-,14-,19-/m1/s1
InChIKeyRANNKQFXRWOOEF-PJIJBLCYSA-N
XLogP4.74
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 93155352
3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652866
N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 126478593
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
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
3-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4046668
N-(2,3-dimethylcyclohexyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3501248
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3236914

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 92652877) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is RANNKQFXRWOOEF-PJIJBLCYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-13-4-3-5-19(14(13)2)25-21(28)15-6-11-18-20(12-15)26-23(30)27(22(18)29)17-9-7-16(24)8-10-17/h6-14,19H,3-5H2,1-2H3,(H,25,28)(H,26,30)/t13-,14-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 92652877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).