N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

C14H19ClN2OS — CID 154910526

IUPACN-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1csc2c1CCCC2)C1C=CCN1
InChIInChI=1S/C14H18N2OS.ClH/c17-14(12-5-3-7-15-12)16-8-10-9-18-13-6-2-1-4-11(10)13;/h3,5,9,12,15H,1-2,4,6-8H2,(H,16,17);1H
InChIKeyRHJUYVBZKFYLBM-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.19
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 154910526) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID154910526
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1csc2c1CCCC2)C1C=CCN1
InChIInChI=1S/C14H18N2OS.ClH/c17-14(12-5-3-7-15-12)16-8-10-9-18-13-6-2-1-4-11(10)13;/h3,5,9,12,15H,1-2,4,6-8H2,(H,16,17);1H
InChIKeyRHJUYVBZKFYLBM-UHFFFAOYSA-N
XLogP2.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125444984
2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
CID 74240906
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 131923458
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154910811
2-[(3R)-morpholin-3-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 95727024
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154903655
(2R)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125179505
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 21131950
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 162330438
(2S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443999
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122564815
N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 155492420

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (CID 154910526) is N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is Cl.O=C(NCc1csc2c1CCCC2)C1C=CCN1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is RHJUYVBZKFYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS.ClH/c17-14(12-5-3-7-15-12)16-8-10-9-18-13-6-2-1-4-11(10)13;/h3,5,9,12,15H,1-2,4,6-8H2,(H,16,17);1H.
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 298.84 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 154910526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).