3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride

C15H18Cl2N2OS — CID 18527249

IUPAC3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
SMILESO=C(NCC[NH+]1CCCC1)c1sc2ccccc2c1Cl.[Cl-]
InChIInChI=1S/C15H17ClN2OS.ClH/c16-13-11-5-1-2-6-12(11)20-14(13)15(19)17-7-10-18-8-3-4-9-18;/h1-2,5-6H,3-4,7-10H2,(H,17,19);1H
InChIKeyHNYOFICTJFPUHB-UHFFFAOYSA-N
MW345.30 g/mol
LogP-1.03
Rot. Bonds4

About 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride

3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride (PubChem CID 18527249) has the molecular formula C15H18Cl2N2OS and a molecular weight of 345.30 g/mol. Its IUPAC name is 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride.

Molecular Properties

Compound Name3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
PubChem CID18527249
Molecular FormulaC15H18Cl2N2OS
Molecular Weight345.30 g/mol
Exact Mass344.05
IUPAC Name3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
SMILESO=C(NCC[NH+]1CCCC1)c1sc2ccccc2c1Cl.[Cl-]
InChIInChI=1S/C15H17ClN2OS.ClH/c16-13-11-5-1-2-6-12(11)20-14(13)15(19)17-7-10-18-8-3-4-9-18;/h1-2,5-6H,3-4,7-10H2,(H,17,19);1H
InChIKeyHNYOFICTJFPUHB-UHFFFAOYSA-N
XLogP-1.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 95740862
1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369660
3-chloro-N-(2-piperidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 126786471
3-chloro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3142178
N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 3677933
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl pyridine-4-carboxylate
CID 2632805

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride?
The IUPAC name of 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride (CID 18527249) is 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride.
What is the SMILES notation for 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride?
The canonical SMILES for 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride is O=C(NCC[NH+]1CCCC1)c1sc2ccccc2c1Cl.[Cl-].
What is the InChIKey of 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride?
The InChIKey is HNYOFICTJFPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS.ClH/c16-13-11-5-1-2-6-12(11)20-14(13)15(19)17-7-10-18-8-3-4-9-18;/h1-2,5-6H,3-4,7-10H2,(H,17,19);1H.
What are the key properties of 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride?
3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride has a molecular weight of 345.30 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride is sourced from PubChem (CID 18527249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).