3,4-dihydroxy-4-thiophen-3-ylbutanamide

C8H11NO3S — CID 171898553

IUPAC3,4-dihydroxy-4-thiophen-3-ylbutanamide
SMILESNC(=O)CC(O)C(O)c1ccsc1
InChIInChI=1S/C8H11NO3S/c9-7(11)3-6(10)8(12)5-1-2-13-4-5/h1-2,4,6,8,10,12H,3H2,(H2,9,11)
InChIKeyQAUYDPGRCKHBHI-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.02
Rot. Bonds4

About 3,4-dihydroxy-4-thiophen-3-ylbutanamide

3,4-dihydroxy-4-thiophen-3-ylbutanamide (PubChem CID 171898553) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-thiophen-3-ylbutanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-thiophen-3-ylbutanamide
PubChem CID171898553
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name3,4-dihydroxy-4-thiophen-3-ylbutanamide
SMILESNC(=O)CC(O)C(O)c1ccsc1
InChIInChI=1S/C8H11NO3S/c9-7(11)3-6(10)8(12)5-1-2-13-4-5/h1-2,4,6,8,10,12H,3H2,(H2,9,11)
InChIKeyQAUYDPGRCKHBHI-UHFFFAOYSA-N
XLogP0.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-thiophen-3-ylbutanamide?
The IUPAC name of 3,4-dihydroxy-4-thiophen-3-ylbutanamide (CID 171898553) is 3,4-dihydroxy-4-thiophen-3-ylbutanamide.
What is the SMILES notation for 3,4-dihydroxy-4-thiophen-3-ylbutanamide?
The canonical SMILES for 3,4-dihydroxy-4-thiophen-3-ylbutanamide is NC(=O)CC(O)C(O)c1ccsc1.
What is the InChIKey of 3,4-dihydroxy-4-thiophen-3-ylbutanamide?
The InChIKey is QAUYDPGRCKHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c9-7(11)3-6(10)8(12)5-1-2-13-4-5/h1-2,4,6,8,10,12H,3H2,(H2,9,11).
What are the key properties of 3,4-dihydroxy-4-thiophen-3-ylbutanamide?
3,4-dihydroxy-4-thiophen-3-ylbutanamide has a molecular weight of 201.25 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-thiophen-3-ylbutanamide is sourced from PubChem (CID 171898553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).