7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one

C21H18ClFN2OS — CID 72949664

IUPAC7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one
SMILESCCc1ccc(C2Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H18ClFN2OS/c1-2-16-8-10-19(27-16)20-24-18-11-14(22)5-9-17(18)21(26)25(20)12-13-3-6-15(23)7-4-13/h3-11,20,24H,2,12H2,1H3
InChIKeyQVXIKPMCEWWSJI-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.87
Rot. Bonds4

About 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one

7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 72949664) has the molecular formula C21H18ClFN2OS and a molecular weight of 400.91 g/mol. Its IUPAC name is 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one
PubChem CID72949664
Molecular FormulaC21H18ClFN2OS
Molecular Weight400.91 g/mol
Exact Mass400.08
IUPAC Name7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one
SMILESCCc1ccc(C2Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H18ClFN2OS/c1-2-16-8-10-19(27-16)20-24-18-11-14(22)5-9-17(18)21(26)25(20)12-13-3-6-15(23)7-4-13/h3-11,20,24H,2,12H2,1H3
InChIKeyQVXIKPMCEWWSJI-UHFFFAOYSA-N
XLogP5.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one (CID 72949664) is 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one is CCc1ccc(C2Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(F)cc2)s1.
What is the InChIKey of 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is QVXIKPMCEWWSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2OS/c1-2-16-8-10-19(27-16)20-24-18-11-14(22)5-9-17(18)21(26)25(20)12-13-3-6-15(23)7-4-13/h3-11,20,24H,2,12H2,1H3.
What are the key properties of 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 400.91 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(5-ethylthiophen-2-yl)-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 72949664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).