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

C24H23N3O2S — CID 138756814

IUPAC(2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C
InChIInChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1
InChIKeyBJYZTAWEBOABQO-GOSISDBHSA-N
MW417.53 g/mol
LogP5.34
Rot. Bonds7

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

(2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 138756814) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID138756814
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C
InChIInChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1
InChIKeyBJYZTAWEBOABQO-GOSISDBHSA-N
XLogP5.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 138756814) is (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C.
What is the InChIKey of (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is BJYZTAWEBOABQO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1.
What are the key properties of (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 417.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 138756814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).