(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

C17H17N3O2S — CID 805371

IUPAC(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1C
InChIInChI=1S/C17H17N3O2S/c1-10-11(2)23-16-14(10)15(18-9-19-16)20-13(17(21)22)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyITCLRZBSYTWDRG-ZDUSSCGKSA-N
MW327.41 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 805371) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID805371
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1C
InChIInChI=1S/C17H17N3O2S/c1-10-11(2)23-16-14(10)15(18-9-19-16)20-13(17(21)22)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyITCLRZBSYTWDRG-ZDUSSCGKSA-N
XLogP3.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 805371) is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is Cc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1C.
What is the InChIKey of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is ITCLRZBSYTWDRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-11(2)23-16-14(10)15(18-9-19-16)20-13(17(21)22)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H,21,22)(H,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 327.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 805371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).