4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide

C12H13NO3S — CID 171899320

IUPAC4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1csc2ccccc12
InChIInChI=1S/C12H13NO3S/c13-11(15)5-9(14)12(16)8-6-17-10-4-2-1-3-7(8)10/h1-4,6,9,12,14,16H,5H2,(H2,13,15)
InChIKeyCCMOMXXAACUMME-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.17
Rot. Bonds4

About 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide

4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide (PubChem CID 171899320) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide
PubChem CID171899320
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1csc2ccccc12
InChIInChI=1S/C12H13NO3S/c13-11(15)5-9(14)12(16)8-6-17-10-4-2-1-3-7(8)10/h1-4,6,9,12,14,16H,5H2,(H2,13,15)
InChIKeyCCMOMXXAACUMME-UHFFFAOYSA-N
XLogP1.17
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
3-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 60733920
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
tert-butyl 3-(1-benzothiophen-3-yl)-3-hydroxy-2-methylpropanoate
CID 66339456
3,4-dihydroxy-4-[2-(hydroxyiminomethyl)phenyl]butanamide
CID 171899286
2-(1-benzothiophen-3-yl)-2-(benzylamino)acetamide
CID 62698319
5-amino-5-(1-benzothiophen-3-yl)pentan-2-one
CID 116940781

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide?
The IUPAC name of 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide (CID 171899320) is 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide?
The InChIKey is CCMOMXXAACUMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c13-11(15)5-9(14)12(16)8-6-17-10-4-2-1-3-7(8)10/h1-4,6,9,12,14,16H,5H2,(H2,13,15).
What are the key properties of 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide?
4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide has a molecular weight of 251.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-3,4-dihydroxybutanamide is sourced from PubChem (CID 171899320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).