3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide

C17H19N3O3S — CID 56804721

IUPAC3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCNC(=O)c1ncccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H19N3O3S/c21-12-5-3-7-18-15(12)17(23)20-9-8-19-16(22)14-10-11-4-1-2-6-13(11)24-14/h3,5,7,10,21H,1-2,4,6,8-9H2,(H,19,22)(H,20,23)
InChIKeyOZUCEPDLERQOLB-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.89
Rot. Bonds5

About 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide

3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide (PubChem CID 56804721) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
PubChem CID56804721
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCNC(=O)c1ncccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H19N3O3S/c21-12-5-3-7-18-15(12)17(23)20-9-8-19-16(22)14-10-11-4-1-2-6-13(11)24-14/h3,5,7,10,21H,1-2,4,6,8-9H2,(H,19,22)(H,20,23)
InChIKeyOZUCEPDLERQOLB-UHFFFAOYSA-N
XLogP1.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyridin-3-ylethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 39560992
N-(pyrimidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 166229920
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31365053
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114171460
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265
N-(2-sulfamoylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61129341
N-(5-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107319139
N-(5-hydroxypentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107319192
N-[2-(furan-2-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24542540

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide (CID 56804721) is 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide is O=C(NCCNC(=O)c1ncccc1O)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide?
The InChIKey is OZUCEPDLERQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-12-5-3-7-18-15(12)17(23)20-9-8-19-16(22)14-10-11-4-1-2-6-13(11)24-14/h3,5,7,10,21H,1-2,4,6,8-9H2,(H,19,22)(H,20,23).
What are the key properties of 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide?
3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 56804721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).