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

C13H15N3O4S — CID 659105

IUPAC(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
SMILESCc1sc2ncnc(N[C@@H](CCC(=O)O)C(=O)O)c2c1C
InChIInChI=1S/C13H15N3O4S/c1-6-7(2)21-12-10(6)11(14-5-15-12)16-8(13(19)20)3-4-9(17)18/h5,8H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H,14,15,16)/t8-/m0/s1
InChIKeyUXEDMIOFMWKPCJ-QMMMGPOBSA-N
MW309.35 g/mol
LogP2.04
Rot. Bonds6

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

(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid (PubChem CID 659105) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
PubChem CID659105
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
SMILESCc1sc2ncnc(N[C@@H](CCC(=O)O)C(=O)O)c2c1C
InChIInChI=1S/C13H15N3O4S/c1-6-7(2)21-12-10(6)11(14-5-15-12)16-8(13(19)20)3-4-9(17)18/h5,8H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H,14,15,16)/t8-/m0/s1
InChIKeyUXEDMIOFMWKPCJ-QMMMGPOBSA-N
XLogP2.04
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]pentanedioic acid?
The IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid (CID 659105) is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid is Cc1sc2ncnc(N[C@@H](CCC(=O)O)C(=O)O)c2c1C.
What is the InChIKey of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
The InChIKey is UXEDMIOFMWKPCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-6-7(2)21-12-10(6)11(14-5-15-12)16-8(13(19)20)3-4-9(17)18/h5,8H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid has a molecular weight of 309.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid is sourced from PubChem (CID 659105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).