5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C21H16ClN3O3S — CID 21011212

IUPAC5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)c(Cl)cc1C(=O)O
InChIInChI=1S/C21H16ClN3O3S/c1-11-3-5-12(6-4-11)14-9-29-20-18(14)19(23-10-24-20)25-16-8-17(28-2)13(21(26)27)7-15(16)22/h3-10H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyCFIXLDQYNZKZJZ-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.77
Rot. Bonds5

About 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 21011212) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID21011212
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)c(Cl)cc1C(=O)O
InChIInChI=1S/C21H16ClN3O3S/c1-11-3-5-12(6-4-11)14-9-29-20-18(14)19(23-10-24-20)25-16-8-17(28-2)13(21(26)27)7-15(16)22/h3-10H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyCFIXLDQYNZKZJZ-UHFFFAOYSA-N
XLogP5.77
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011213
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
CID 21010306
5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol
CID 21011196
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010805
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010737
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
CID 18282558

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 21011212) is 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is COc1cc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CFIXLDQYNZKZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-11-3-5-12(6-4-11)14-9-29-20-18(14)19(23-10-24-20)25-16-8-17(28-2)13(21(26)27)7-15(16)22/h3-10H,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 425.90 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 21011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).