3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid

C22H19N3O2S — CID 21012436

IUPAC3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
SMILESCCc1ccc(-c2csc3ncnc(Nc4cc(C(=O)O)ccc4C)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-3-14-5-8-15(9-6-14)17-11-28-21-19(17)20(23-12-24-21)25-18-10-16(22(26)27)7-4-13(18)2/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyGMKSAOBTZQZDIJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.67
Rot. Bonds5

About 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid

3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid (PubChem CID 21012436) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
PubChem CID21012436
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
SMILESCCc1ccc(-c2csc3ncnc(Nc4cc(C(=O)O)ccc4C)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-3-14-5-8-15(9-6-14)17-11-28-21-19(17)20(23-12-24-21)25-18-10-16(22(26)27)7-4-13(18)2/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyGMKSAOBTZQZDIJ-UHFFFAOYSA-N
XLogP5.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid with MolForge

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Related Compounds

methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
N-(5-chloro-2-methylphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009781
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide
CID 21010398
2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
CID 82022263
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid (CID 21012436) is 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid is CCc1ccc(-c2csc3ncnc(Nc4cc(C(=O)O)ccc4C)c23)cc1.
What is the InChIKey of 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid?
The InChIKey is GMKSAOBTZQZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-14-5-8-15(9-6-14)17-11-28-21-19(17)20(23-12-24-21)25-18-10-16(22(26)27)7-4-13(18)2/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid?
3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid has a molecular weight of 389.48 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 21012436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).