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

C18H20FN3O2S — CID 136685361

IUPACN-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c1-2-15(17(24)20-12-9-7-11(19)8-10-12)25-18-21-14-6-4-3-5-13(14)16(23)22-18/h7-10,15H,2-6H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyBXTGVRYAFKBBPU-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.30
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 136685361) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID136685361
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC NameN-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c1-2-15(17(24)20-12-9-7-11(19)8-10-12)25-18-21-14-6-4-3-5-13(14)16(23)22-18/h7-10,15H,2-6H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyBXTGVRYAFKBBPU-UHFFFAOYSA-N
XLogP3.30
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 136685359
N-(2,5-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685411
(2S)-N-(2-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136833783
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684204
N-cyclohexyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 135530952
(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888751
N-(4-fluorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 24557244
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684039
N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683975

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 136685361) is N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is BXTGVRYAFKBBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-2-15(17(24)20-12-9-7-11(19)8-10-12)25-18-21-14-6-4-3-5-13(14)16(23)22-18/h7-10,15H,2-6H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 361.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136685361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).