1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

C22H19FN2OS — CID 1180328

IUPAC1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS/c23-17-12-10-15(11-13-17)20(26)14-27-22-18-8-4-5-9-19(18)24-21(25-22)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyCACYWAUOGZMJLB-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (PubChem CID 1180328) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
PubChem CID1180328
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS/c23-17-12-10-15(11-13-17)20(26)14-27-22-18-8-4-5-9-19(18)24-21(25-22)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyCACYWAUOGZMJLB-UHFFFAOYSA-N
XLogP5.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (CID 1180328) is 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The InChIKey is CACYWAUOGZMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c23-17-12-10-15(11-13-17)20(26)14-27-22-18-8-4-5-9-19(18)24-21(25-22)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2.
What are the key properties of 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone has a molecular weight of 378.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 1180328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).