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

C17H17N3O2S — CID 91965421

IUPAC3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCCc1nc(Nc2cccc(C(=O)O)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H17N3O2S/c1-4-13-19-15(14-9(2)10(3)23-16(14)20-13)18-12-7-5-6-11(8-12)17(21)22/h5-8H,4H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeySCRNSKFZBRBBJW-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.31
Rot. Bonds4

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

3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 91965421) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID91965421
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCCc1nc(Nc2cccc(C(=O)O)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H17N3O2S/c1-4-13-19-15(14-9(2)10(3)23-16(14)20-13)18-12-7-5-6-11(8-12)17(21)22/h5-8H,4H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeySCRNSKFZBRBBJW-UHFFFAOYSA-N
XLogP4.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328
2-ethyl-N-(4-ethylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965406
N-(1,3-benzodioxol-5-yl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965456
2-ethyl-5,6-dimethyl-N-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 91965458
N-(3-chloro-4-methoxyphenyl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965444
N-(2-chlorophenyl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965399
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 166067233
3-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 93214059
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855959
2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964603
N-(3-methoxyphenyl)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 4225944

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 91965421) is 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is CCc1nc(Nc2cccc(C(=O)O)c2)c2c(C)c(C)sc2n1.
What is the InChIKey of 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is SCRNSKFZBRBBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-4-13-19-15(14-9(2)10(3)23-16(14)20-13)18-12-7-5-6-11(8-12)17(21)22/h5-8H,4H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 327.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 91965421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).