N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride

C18H19ClN2O3S — CID 3072523

IUPACN-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCOCC(O)c1ccc2sccc2c1)c1ccccn1
InChIInChI=1S/C18H18N2O3S.ClH/c21-16(13-4-5-17-14(11-13)6-10-24-17)12-23-9-8-20-18(22)15-3-1-2-7-19-15;/h1-7,10-11,16,21H,8-9,12H2,(H,20,22);1H
InChIKeyBGFWPEONHRVPHS-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.20
Rot. Bonds7

About N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride

N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride (PubChem CID 3072523) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride
PubChem CID3072523
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC NameN-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCOCC(O)c1ccc2sccc2c1)c1ccccn1
InChIInChI=1S/C18H18N2O3S.ClH/c21-16(13-4-5-17-14(11-13)6-10-24-17)12-23-9-8-20-18(22)15-3-1-2-7-19-15;/h1-7,10-11,16,21H,8-9,12H2,(H,20,22);1H
InChIKeyBGFWPEONHRVPHS-UHFFFAOYSA-N
XLogP3.20
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride (CID 3072523) is N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride is Cl.O=C(NCCOCC(O)c1ccc2sccc2c1)c1ccccn1.
What is the InChIKey of N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is BGFWPEONHRVPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S.ClH/c21-16(13-4-5-17-14(11-13)6-10-24-17)12-23-9-8-20-18(22)15-3-1-2-7-19-15;/h1-7,10-11,16,21H,8-9,12H2,(H,20,22);1H.
What are the key properties of N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride?
N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 3072523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).