4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C23H19N3O2S — CID 21012326

IUPAC4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)cc1
InChIInChI=1S/C23H19N3O2S/c27-23(28)15-7-9-18(10-8-15)26-21-20-19(12-29-22(20)25-13-24-21)17-6-5-14-3-1-2-4-16(14)11-17/h5-13H,1-4H2,(H,27,28)(H,24,25,26)
InChIKeyJMPVLDBWYNPWFL-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.68
Rot. Bonds4

About 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid

4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 21012326) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID21012326
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)cc1
InChIInChI=1S/C23H19N3O2S/c27-23(28)15-7-9-18(10-8-15)26-21-20-19(12-29-22(20)25-13-24-21)17-6-5-14-3-1-2-4-16(14)11-17/h5-13H,1-4H2,(H,27,28)(H,24,25,26)
InChIKeyJMPVLDBWYNPWFL-UHFFFAOYSA-N
XLogP5.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

N-(4-methylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 21011783
2-methyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28843697
2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011492
N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 28505249
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 110659949
4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011851
1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009523
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
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
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 21012326) is 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)cc1.
What is the InChIKey of 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JMPVLDBWYNPWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-23(28)15-7-9-18(10-8-15)26-21-20-19(12-29-22(20)25-13-24-21)17-6-5-14-3-1-2-4-16(14)11-17/h5-13H,1-4H2,(H,27,28)(H,24,25,26).
What are the key properties of 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 21012326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).