3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid

C8H11NO4S — CID 170827636

IUPAC3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
SMILESNCC(O)C(O)c1ccsc1C(=O)O
InChIInChI=1S/C8H11NO4S/c9-3-5(10)6(11)4-1-2-14-7(4)8(12)13/h1-2,5-6,10-11H,3,9H2,(H,12,13)
InChIKeyFXTCYHRNWUWRMK-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.20
Rot. Bonds4

About 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid

3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid (PubChem CID 170827636) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
PubChem CID170827636
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
SMILESNCC(O)C(O)c1ccsc1C(=O)O
InChIInChI=1S/C8H11NO4S/c9-3-5(10)6(11)4-1-2-14-7(4)8(12)13/h1-2,5-6,10-11H,3,9H2,(H,12,13)
InChIKeyFXTCYHRNWUWRMK-UHFFFAOYSA-N
XLogP-0.20
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid (CID 170827636) is 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid is NCC(O)C(O)c1ccsc1C(=O)O.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
The InChIKey is FXTCYHRNWUWRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-3-5(10)6(11)4-1-2-14-7(4)8(12)13/h1-2,5-6,10-11H,3,9H2,(H,12,13).
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid?
3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid has a molecular weight of 217.25 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 170827636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).