3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride

C17H18ClN3O2S — CID 20982456

IUPAC3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride
SMILESCc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1C.Cl
InChIInChI=1S/C17H17N3O2S.ClH/c1-10-3-4-12(7-11(10)2)13-8-23-17-15(13)16(19-9-20-17)18-6-5-14(21)22;/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,20);1H
InChIKeyHNSWSTJFEPSARG-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.28
Rot. Bonds5

About 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride

3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride (PubChem CID 20982456) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride
PubChem CID20982456
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride
SMILESCc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1C.Cl
InChIInChI=1S/C17H17N3O2S.ClH/c1-10-3-4-12(7-11(10)2)13-8-23-17-15(13)16(19-9-20-17)18-6-5-14(21)22;/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,20);1H
InChIKeyHNSWSTJFEPSARG-UHFFFAOYSA-N
XLogP4.28
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

Ttp 22
CID 1536915
Methyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 856427
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
5-methyl-N-[(1S)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 10923591
3-((6-Ethylthieno(2,3-d)pyrimidin-4-yl)amino)propanoic acid
CID 647613
2-({5-Phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 724891
2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
CID 744736
3-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
CID 1277376
3-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 2928111
5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 23632055
5-(3,4-Dimethylphenyl)-4-(4-ethylpiperazinyl)thiopheno[2,3-d]pyrimidine
CID 982631
N-cyclohexyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 693925

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride (CID 20982456) is 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride is Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1C.Cl.
What is the InChIKey of 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride?
The InChIKey is HNSWSTJFEPSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S.ClH/c1-10-3-4-12(7-11(10)2)13-8-23-17-15(13)16(19-9-20-17)18-6-5-14(21)22;/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,20);1H.
What are the key properties of 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride?
3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 20982456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).