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

C24H22ClN3O2S — CID 155539938

IUPAC(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
InChIKeyMLKUMODNHNMDBV-GOSISDBHSA-N
MW451.98 g/mol
LogP5.99
Rot. Bonds7

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

(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 155539938) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID155539938
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
InChIKeyMLKUMODNHNMDBV-GOSISDBHSA-N
XLogP5.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 769461
3-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 2928111
(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
CID 138756814
(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
CID 155512545
(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155550418
N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 805371
2-(6-Ethyl-thieno[2,3-d]pyrimidin-4-ylamino)-3-phenyl-propionic acid
CID 2930466
4-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 3151032
(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-prop-1-en-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 155530563
(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
CID 155094777
2-(6-Ethyl-2-methyl-thieno[2,3-d]pyrimidin-4-ylamino)-3-phenyl-propionic acid
CID 4801638
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 155539938) is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C.
What is the InChIKey of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is MLKUMODNHNMDBV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 451.98 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155539938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).