3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid

C21H17N3O2S — CID 127027088

IUPAC3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H17N3O2S/c1-13(14-6-3-2-4-7-14)24-19-17-11-18(27-20(17)23-12-22-19)15-8-5-9-16(10-15)21(25)26/h2-13H,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyQXBIJLLPORMKGP-CYBMUJFWSA-N
MW375.45 g/mol
LogP5.23
Rot. Bonds5

About 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid

3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 127027088) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID127027088
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H17N3O2S/c1-13(14-6-3-2-4-7-14)24-19-17-11-18(27-20(17)23-12-22-19)15-8-5-9-16(10-15)21(25)26/h2-13H,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyQXBIJLLPORMKGP-CYBMUJFWSA-N
XLogP5.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid with MolForge

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Related Compounds

2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 2384232
Thienopyrimidine deriv. 25
CID 6540002
7-Amino-4-(3-phenylphenyl)thieno[2,3-c]pyridine-2-carboxylic acid
CID 25218755
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 769461
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 59322699
4-[[4-(Dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
CID 73053624
4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 117780037
2-{7-Thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
CID 2415319
5-Methyl-4-(Methylamino)-2-(2-Phenylethyl)thieno[2,3-D]pyrimidine-6-Carboxylic Acid
CID 124201650
(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
CID 138756814

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid (CID 127027088) is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid is C[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1.
What is the InChIKey of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is QXBIJLLPORMKGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13(14-6-3-2-4-7-14)24-19-17-11-18(27-20(17)23-12-22-19)15-8-5-9-16(10-15)21(25)26/h2-13H,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1.
What are the key properties of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 127027088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).