4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid

C17H13FN2O2S — CID 122423877

IUPAC4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid
SMILESCCSc1nc(-c2ccc(F)cc2)nc2cc(C(=O)O)ccc12
InChIInChI=1S/C17H13FN2O2S/c1-2-23-16-13-8-5-11(17(21)22)9-14(13)19-15(20-16)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3,(H,21,22)
InChIKeyCMXJWIZMNKSRJB-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.25
Rot. Bonds4

About 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid

4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid (PubChem CID 122423877) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid
PubChem CID122423877
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid
SMILESCCSc1nc(-c2ccc(F)cc2)nc2cc(C(=O)O)ccc12
InChIInChI=1S/C17H13FN2O2S/c1-2-23-16-13-8-5-11(17(21)22)9-14(13)19-15(20-16)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3,(H,21,22)
InChIKeyCMXJWIZMNKSRJB-UHFFFAOYSA-N
XLogP4.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
1-(4-Fluorophenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442866
3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
3-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584473
4-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584474
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
4-(4-Fluoroanilino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 50941956
4-(3-Fluoroanilino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 50941957
4-(3-Carboxy-5-fluoroanilino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 57664073
4-(2,4-Difluoroanilino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 57664079
4-(3,4-Difluoroanilino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 57664117

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid?
The IUPAC name of 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid (CID 122423877) is 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid is CCSc1nc(-c2ccc(F)cc2)nc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid?
The InChIKey is CMXJWIZMNKSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c1-2-23-16-13-8-5-11(17(21)22)9-14(13)19-15(20-16)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid?
4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(4-fluorophenyl)quinazoline-7-carboxylic acid is sourced from PubChem (CID 122423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).