2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid

C12H13N3O2S — CID 64667669

IUPAC2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid
SMILESCC(Nc1ncnc2ccsc12)(C(=O)O)C1CC1
InChIInChI=1S/C12H13N3O2S/c1-12(11(16)17,7-2-3-7)15-10-9-8(4-5-18-9)13-6-14-10/h4-7H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyKJBWXKBKSVJQQZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.36
Rot. Bonds4

About 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid

2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid (PubChem CID 64667669) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid
PubChem CID64667669
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid
SMILESCC(Nc1ncnc2ccsc12)(C(=O)O)C1CC1
InChIInChI=1S/C12H13N3O2S/c1-12(11(16)17,7-2-3-7)15-10-9-8(4-5-18-9)13-6-14-10/h4-7H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyKJBWXKBKSVJQQZ-UHFFFAOYSA-N
XLogP2.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid (CID 64667669) is 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid is CC(Nc1ncnc2ccsc12)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid?
The InChIKey is KJBWXKBKSVJQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-12(11(16)17,7-2-3-7)15-10-9-8(4-5-18-9)13-6-14-10/h4-7H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid?
2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propanoic acid is sourced from PubChem (CID 64667669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).