4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C20H14FN3O2S — CID 21012308

IUPAC4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1sc2ncnc(Nc3ccc(C(=O)O)cc3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O2S/c1-11-16(12-2-6-14(21)7-3-12)17-18(22-10-23-19(17)27-11)24-15-8-4-13(5-9-15)20(25)26/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyLEJSHQTWSWMMRF-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.25
Rot. Bonds4

About 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 21012308) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID21012308
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1sc2ncnc(Nc3ccc(C(=O)O)cc3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O2S/c1-11-16(12-2-6-14(21)7-3-12)17-18(22-10-23-19(17)27-11)24-15-8-4-13(5-9-15)20(25)26/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyLEJSHQTWSWMMRF-UHFFFAOYSA-N
XLogP5.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011069
1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009524
4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 21011363
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
N-(3,4-diethoxyphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28505195
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
N-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28695559
4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 28854062
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
4-chloro-2-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011500

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 21012308) is 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is Cc1sc2ncnc(Nc3ccc(C(=O)O)cc3)c2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is LEJSHQTWSWMMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c1-11-16(12-2-6-14(21)7-3-12)17-18(22-10-23-19(17)27-11)24-15-8-4-13(5-9-15)20(25)26/h2-10H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 21012308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).