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

C18H20F3N3O2S — CID 35247625

IUPAC3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)ccc2c1=O
InChIInChI=1S/C18H20F3N3O2S/c1-2-24-16(26)11-8-7-10(9-14(11)23-17(24)27)15(25)22-13-6-4-3-5-12(13)18(19,20)21/h7-9,12-13H,2-6H2,1H3,(H,22,25)(H,23,27)/t12-,13+/m0/s1
InChIKeyDYQLTDZMIDBUKP-QWHCGFSZSA-N
MW399.44 g/mol
LogP3.93
Rot. Bonds3

About 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide

3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide (PubChem CID 35247625) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
PubChem CID35247625
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)ccc2c1=O
InChIInChI=1S/C18H20F3N3O2S/c1-2-24-16(26)11-8-7-10(9-14(11)23-17(24)27)15(25)22-13-6-4-3-5-12(13)18(19,20)21/h7-9,12-13H,2-6H2,1H3,(H,22,25)(H,23,27)/t12-,13+/m0/s1
InChIKeyDYQLTDZMIDBUKP-QWHCGFSZSA-N
XLogP3.93
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.93
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

3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 51112589
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759
N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 126478593
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 40782984
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
N-(2,3-dimethylcyclohexyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3501248

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide (CID 35247625) is 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)ccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
The InChIKey is DYQLTDZMIDBUKP-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-2-24-16(26)11-8-7-10(9-14(11)23-17(24)27)15(25)22-13-6-4-3-5-12(13)18(19,20)21/h7-9,12-13H,2-6H2,1H3,(H,22,25)(H,23,27)/t12-,13+/m0/s1.
What are the key properties of 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 35247625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).