(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid

C14H19N3O2S — CID 122050114

IUPAC(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCc1nc(N[C@@H](CC(C)C)C(=O)O)c2ccsc2n1
InChIInChI=1S/C14H19N3O2S/c1-4-11-16-12(9-5-6-20-13(9)17-11)15-10(14(18)19)7-8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyREBFIZANVIUZJV-JTQLQIEISA-N
MW293.39 g/mol
LogP3.16
Rot. Bonds6

About (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid

(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 122050114) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID122050114
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCc1nc(N[C@@H](CC(C)C)C(=O)O)c2ccsc2n1
InChIInChI=1S/C14H19N3O2S/c1-4-11-16-12(9-5-6-20-13(9)17-11)15-10(14(18)19)7-8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyREBFIZANVIUZJV-JTQLQIEISA-N
XLogP3.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 122050114) is (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid is CCc1nc(N[C@@H](CC(C)C)C(=O)O)c2ccsc2n1.
What is the InChIKey of (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is REBFIZANVIUZJV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-11-16-12(9-5-6-20-13(9)17-11)15-10(14(18)19)7-8(2)3/h5-6,8,10H,4,7H2,1-3H3,(H,18,19)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).