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

C18H20FN3O2S — CID 137310420

IUPACN-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESO=C(CCCSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c19-12-7-9-13(10-8-12)20-16(23)6-3-11-25-18-21-15-5-2-1-4-14(15)17(24)22-18/h7-10H,1-6,11H2,(H,20,23)(H,21,22,24)
InChIKeyFNJYGVDTJGJMMD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.30
Rot. Bonds6

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

N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 137310420) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID137310420
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC NameN-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESO=C(CCCSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O2S/c19-12-7-9-13(10-8-12)20-16(23)6-3-11-25-18-21-15-5-2-1-4-14(15)17(24)22-18/h7-10H,1-6,11H2,(H,20,23)(H,21,22,24)
InChIKeyFNJYGVDTJGJMMD-UHFFFAOYSA-N
XLogP3.30
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 137310420) is N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is O=C(CCCSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is FNJYGVDTJGJMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c19-12-7-9-13(10-8-12)20-16(23)6-3-11-25-18-21-15-5-2-1-4-14(15)17(24)22-18/h7-10H,1-6,11H2,(H,20,23)(H,21,22,24).
What are the key properties of N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-(4-fluorophenyl)-4-[(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, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 137310420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).