5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid

C8H11NO4S — CID 170827639

IUPAC5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid
SMILESNCC(O)C(O)c1cc(C(=O)O)cs1
InChIInChI=1S/C8H11NO4S/c9-2-5(10)7(11)6-1-4(3-14-6)8(12)13/h1,3,5,7,10-11H,2,9H2,(H,12,13)
InChIKeyAWIRLDDVDMWNAG-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.20
Rot. Bonds4

About 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid

5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid (PubChem CID 170827639) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid
PubChem CID170827639
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid
SMILESNCC(O)C(O)c1cc(C(=O)O)cs1
InChIInChI=1S/C8H11NO4S/c9-2-5(10)7(11)6-1-4(3-14-6)8(12)13/h1,3,5,7,10-11H,2,9H2,(H,12,13)
InChIKeyAWIRLDDVDMWNAG-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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Related Compounds

5-[(1R)-1-aminoethyl]thiophene-3-carboxylic acid
CID 170904569
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
CID 171884428
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
CID 170833760
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
3-(3-amino-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 170827636
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
CID 174924013
4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde
CID 170827495
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
5-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxylic acid
CID 157047306
5-(difluoromethyl)thiophene-3-carboxamide
CID 18938084

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid?
The IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid (CID 170827639) is 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid?
The canonical SMILES for 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid is NCC(O)C(O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid?
The InChIKey is AWIRLDDVDMWNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-2-5(10)7(11)6-1-4(3-14-6)8(12)13/h1,3,5,7,10-11H,2,9H2,(H,12,13).
What are the key properties of 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid?
5-(3-amino-1,2-dihydroxypropyl)thiophene-3-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 5-(3-amino-1,2-dihydroxypropyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 170827639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).