3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

C13H15N3O2S — CID 731316

IUPAC3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
SMILESO=C(O)CCNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H15N3O2S/c17-10(18)5-6-14-12-11-8-3-1-2-4-9(8)19-13(11)16-7-15-12/h7H,1-6H2,(H,17,18)(H,14,15,16)
InChIKeyZRHZZTJCMWJZAR-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.46
Rot. Bonds4

About 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid (PubChem CID 731316) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
PubChem CID731316
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
SMILESO=C(O)CCNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H15N3O2S/c17-10(18)5-6-14-12-11-8-3-1-2-4-9(8)19-13(11)16-7-15-12/h7H,1-6H2,(H,17,18)(H,14,15,16)
InChIKeyZRHZZTJCMWJZAR-UHFFFAOYSA-N
XLogP2.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The IUPAC name of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid (CID 731316) is 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid is O=C(O)CCNc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The InChIKey is ZRHZZTJCMWJZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-10(18)5-6-14-12-11-8-3-1-2-4-9(8)19-13(11)16-7-15-12/h7H,1-6H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanoic acid is sourced from PubChem (CID 731316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).