1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide

C16H22N2O3S — CID 70000023

IUPAC1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cccc2c1C=CS2(O)O
InChIInChI=1S/C16H22N2O3S/c19-16(17-8-4-11-18-9-1-2-10-18)14-5-3-6-15-13(14)7-12-22(15,20)21/h3,5-7,12,20-21H,1-2,4,8-11H2,(H,17,19)
InChIKeyXUYXPTNCEXGPSX-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.00
Rot. Bonds5

About 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide

1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide (PubChem CID 70000023) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide
PubChem CID70000023
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cccc2c1C=CS2(O)O
InChIInChI=1S/C16H22N2O3S/c19-16(17-8-4-11-18-9-1-2-10-18)14-5-3-6-15-13(14)7-12-22(15,20)21/h3,5-7,12,20-21H,1-2,4,8-11H2,(H,17,19)
InChIKeyXUYXPTNCEXGPSX-UHFFFAOYSA-N
XLogP3.00
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60712545
3-fluoro-2-(methylamino)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 62991871
2-bromo-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 103753970
2-amino-N-(5-piperidin-1-ylpentyl)benzamide
CID 119947207
2-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 60668245
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
2-(3-hydroxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 62992551
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide?
The IUPAC name of 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide (CID 70000023) is 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide?
The canonical SMILES for 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide is O=C(NCCCN1CCCC1)c1cccc2c1C=CS2(O)O.
What is the InChIKey of 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide?
The InChIKey is XUYXPTNCEXGPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-16(17-8-4-11-18-9-1-2-10-18)14-5-3-6-15-13(14)7-12-22(15,20)21/h3,5-7,12,20-21H,1-2,4,8-11H2,(H,17,19).
What are the key properties of 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide?
1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-N-(3-pyrrolidin-1-ylpropyl)-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 70000023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).