2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide

C19H20F3N3O2S — CID 136685359

IUPAC2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c1-2-15(17(27)23-14-10-6-4-8-12(14)19(20,21)22)28-18-24-13-9-5-3-7-11(13)16(26)25-18/h4,6,8,10,15H,2-3,5,7,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDLWABMRCKZKBSV-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.18
Rot. Bonds5

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide

2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 136685359) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID136685359
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c1-2-15(17(27)23-14-10-6-4-8-12(14)19(20,21)22)28-18-24-13-9-5-3-7-11(13)16(26)25-18/h4,6,8,10,15H,2-3,5,7,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDLWABMRCKZKBSV-UHFFFAOYSA-N
XLogP4.18
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide with MolForge

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Related Compounds

(2S)-N-(2-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136833783
N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685361
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684204
N-(2,5-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685411
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135590126
N-(2,3-dimethylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683967
2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 135747736
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135505422
N-cyclohexyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 135530952
N-(2-ethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135522125
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide (CID 136685359) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide is CCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is DLWABMRCKZKBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-2-15(17(27)23-14-10-6-4-8-12(14)19(20,21)22)28-18-24-13-9-5-3-7-11(13)16(26)25-18/h4,6,8,10,15H,2-3,5,7,9H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 411.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 136685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).