2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C24H21Cl2N3O3S — CID 135340241

IUPAC2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1cc(Cl)c(O)c(Cl)c1C
InChIInChI=1S/C24H21Cl2N3O3S/c1-3-17-18(14-10-15(25)21(30)20(26)12(14)2)19-22(27-11-28-23(19)33-17)29-16(24(31)32)9-13-7-5-4-6-8-13/h4-8,10-11,16,30H,3,9H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyJSYMKVPNEQBLCR-UHFFFAOYSA-N
MW502.42 g/mol
LogP6.35
Rot. Bonds7

About 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 135340241) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID135340241
Molecular FormulaC24H21Cl2N3O3S
Molecular Weight502.42 g/mol
Exact Mass501.07
IUPAC Name2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1cc(Cl)c(O)c(Cl)c1C
InChIInChI=1S/C24H21Cl2N3O3S/c1-3-17-18(14-10-15(25)21(30)20(26)12(14)2)19-22(27-11-28-23(19)33-17)29-16(24(31)32)9-13-7-5-4-6-8-13/h4-8,10-11,16,30H,3,9H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyJSYMKVPNEQBLCR-UHFFFAOYSA-N
XLogP6.35
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340238
(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340293
2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340356
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid
CID 135340127
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid
CID 135340251
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135340121
(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340023
2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
CID 135340038
(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid
CID 155524558
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 82022213
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893
2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid
CID 135322366

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 135340241) is 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is CCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1cc(Cl)c(O)c(Cl)c1C.
What is the InChIKey of 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is JSYMKVPNEQBLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c1-3-17-18(14-10-15(25)21(30)20(26)12(14)2)19-22(27-11-28-23(19)33-17)29-16(24(31)32)9-13-7-5-4-6-8-13/h4-8,10-11,16,30H,3,9H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 502.42 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135340241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).