5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C20H14ClN3O3S — CID 21011213

IUPAC5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ncnc3sc(-c4ccccc4)cc23)c(Cl)cc1C(=O)O
InChIInChI=1S/C20H14ClN3O3S/c1-27-16-9-15(14(21)7-12(16)20(25)26)24-18-13-8-17(11-5-3-2-4-6-11)28-19(13)23-10-22-18/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyIWEPGUBVJKFMIB-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.46
Rot. Bonds5

About 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 21011213) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID21011213
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ncnc3sc(-c4ccccc4)cc23)c(Cl)cc1C(=O)O
InChIInChI=1S/C20H14ClN3O3S/c1-27-16-9-15(14(21)7-12(16)20(25)26)24-18-13-8-17(11-5-3-2-4-6-11)28-19(13)23-10-22-18/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyIWEPGUBVJKFMIB-UHFFFAOYSA-N
XLogP5.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 1039308
5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21011212
N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4882445
N-[(2-methoxy-4-pyridinyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 17483718
N-(4-fluorophenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635739
5-chloro-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzamide
CID 9251131
5-chloro-2-methoxy-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 43614491
5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
CID 43646818
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
ethyl 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 47081244
N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133398054
5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 21011213) is 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is COc1cc(Nc2ncnc3sc(-c4ccccc4)cc23)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is IWEPGUBVJKFMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-27-16-9-15(14(21)7-12(16)20(25)26)24-18-13-8-17(11-5-3-2-4-6-11)28-19(13)23-10-22-18/h2-10H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
5-chloro-2-methoxy-4-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 411.87 g/mol, XLogP of 5.46, 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-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 21011213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).