3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide

C20H13F2N3O2S — CID 3226447

IUPAC3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide
SMILESO=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H13F2N3O2S/c21-15-8-7-12(10-16(15)22)19(26)24-25-18(11-13-4-3-9-28-13)23-17-6-2-1-5-14(17)20(25)27/h1-10H,11H2,(H,24,26)
InChIKeyISKKOLCOVRCFQR-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.71
Rot. Bonds4

About 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide

3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide (PubChem CID 3226447) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide
PubChem CID3226447
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide
SMILESO=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H13F2N3O2S/c21-15-8-7-12(10-16(15)22)19(26)24-25-18(11-13-4-3-9-28-13)23-17-6-2-1-5-14(17)20(25)27/h1-10H,11H2,(H,24,26)
InChIKeyISKKOLCOVRCFQR-UHFFFAOYSA-N
XLogP3.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Thienyl)-4(3H)-quinazolinone
CID 135415499
N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
CID 135414635
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-(2-methyl-4-oxoquinazolin-3(4H)-yl)-2-({[(1E)-1-(thiophen-2-yl)ethylidene]amino}oxy)acetamide
CID 9655585
[3,5-Bis-(3-fluoro-phenyl)-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391465
[3-(3-Fluoro-phenyl)-5-(2-fluoro-phenyl)-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391482
N-(6-iodo-4-oxo-2-(2-thienyl)(3-hydroquinazolin-3-yl))benzam ide
CID 404716
6-Iodo-3-(phenylamino)-2-(2-thieny)-3H-quinazolin-4-one
CID 404725
N-(4-Oxo-2-thiophen-2-ylmethyl-4H-quinazolin-3-yl)-2-thiophen-2-yl-acetamide
CID 655409
N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]thiophene-2-carboxamide
CID 656220
2-Thiophen-2-yl-3-m-tolyl-3H-quinazolin-4-one
CID 722908
2-Thiophen-2-yl-3-p-tolyl-3H-quinazolin-4-one
CID 828268

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide (CID 3226447) is 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide is O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide?
The InChIKey is ISKKOLCOVRCFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c21-15-8-7-12(10-16(15)22)19(26)24-25-18(11-13-4-3-9-28-13)23-17-6-2-1-5-14(17)20(25)27/h1-10H,11H2,(H,24,26).
What are the key properties of 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide?
3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide has a molecular weight of 397.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-oxo-2-(thiophen-2-ylmethyl)quinazolin-3-yl]benzamide is sourced from PubChem (CID 3226447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).