2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid

C17H11FN4O2S — CID 175453333

IUPAC2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid
SMILESN#Cc1ccc(Nc2nc(SCC(=O)O)nc3cc(F)ccc23)cc1
InChIInChI=1S/C17H11FN4O2S/c18-11-3-6-13-14(7-11)21-17(25-9-15(23)24)22-16(13)20-12-4-1-10(8-19)2-5-12/h1-7H,9H2,(H,23,24)(H,20,21,22)
InChIKeyNDNBOCRSZNJTAS-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.56
Rot. Bonds5

About 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid

2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid (PubChem CID 175453333) has the molecular formula C17H11FN4O2S and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid
PubChem CID175453333
Molecular FormulaC17H11FN4O2S
Molecular Weight354.37 g/mol
Exact Mass354.06
IUPAC Name2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid
SMILESN#Cc1ccc(Nc2nc(SCC(=O)O)nc3cc(F)ccc23)cc1
InChIInChI=1S/C17H11FN4O2S/c18-11-3-6-13-14(7-11)21-17(25-9-15(23)24)22-16(13)20-12-4-1-10(8-19)2-5-12/h1-7H,9H2,(H,23,24)(H,20,21,22)
InChIKeyNDNBOCRSZNJTAS-UHFFFAOYSA-N
XLogP3.56
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
CID 175453328
S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate
CID 175453363
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311
2-(4-cyanophenyl)-7-fluoroquinoline-4-carboxylic acid
CID 16789242
2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5142318
methyl 3-[4-(4-cyanoanilino)thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
CID 175930306
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
N-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-amine
CID 119103715
2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4301486
2-(7-fluoroquinolin-4-yl)sulfanylacetic acid
CID 54773018
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 5142315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid (CID 175453333) is 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid is N#Cc1ccc(Nc2nc(SCC(=O)O)nc3cc(F)ccc23)cc1.
What is the InChIKey of 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid?
The InChIKey is NDNBOCRSZNJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2S/c18-11-3-6-13-14(7-11)21-17(25-9-15(23)24)22-16(13)20-12-4-1-10(8-19)2-5-12/h1-7H,9H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid?
2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid has a molecular weight of 354.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 175453333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).