2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide

C22H22Cl2N2OS — CID 11192042

IUPAC2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
SMILESO=C(Cc1csc2ccccc12)NC[C@H]1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2OS/c23-19-8-7-15(10-20(19)24)13-26-9-3-4-17(26)12-25-22(27)11-16-14-28-21-6-2-1-5-18(16)21/h1-2,5-8,10,14,17H,3-4,9,11-13H2,(H,25,27)/t17-/m1/s1
InChIKeyZGXXRCHPJRBHFM-QGZVFWFLSA-N
MW433.40 g/mol
LogP5.53
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide

2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 11192042) has the molecular formula C22H22Cl2N2OS and a molecular weight of 433.40 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
PubChem CID11192042
Molecular FormulaC22H22Cl2N2OS
Molecular Weight433.40 g/mol
Exact Mass432.08
IUPAC Name2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
SMILESO=C(Cc1csc2ccccc12)NC[C@H]1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2OS/c23-19-8-7-15(10-20(19)24)13-26-9-3-4-17(26)12-25-22(27)11-16-14-28-21-6-2-1-5-18(16)21/h1-2,5-8,10,14,17H,3-4,9,11-13H2,(H,25,27)/t17-/m1/s1
InChIKeyZGXXRCHPJRBHFM-QGZVFWFLSA-N
XLogP5.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 9822764
2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697372
2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697375
2-(3,4-dichlorophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 4843549
N-[2-(1-Benzo[b]thiophen-2-yl-cyclohexylamino)-ethyl]-2-(3,4-dichloro-phenyl)-acetamide
CID 9981744
2-benzo[b]thiophen-3-yl-N-[1-(3,4-dichlorobenzyl)pyrrolidin-3-yl]acetamide
CID 11353108
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 25067045
(S)-N-(1-(3,4-dichlorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405452
N-((S)-1-(4-chlorobenzyl)pyrrolidin-3-yl)-3-(thiophen-2-yl)benzamide
CID 44405469
N-(4-{4-[(4-chlorophenyl)phenylmethyl)piperazin-1-yl]butyl}benzo[b]thiophen-2-carboxamide
CID 44436727
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2S,5S)-5-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448471
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,4S)-4-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448474

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide (CID 11192042) is 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide is O=C(Cc1csc2ccccc12)NC[C@H]1CCCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is ZGXXRCHPJRBHFM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22Cl2N2OS/c23-19-8-7-15(10-20(19)24)13-26-9-3-4-17(26)12-25-22(27)11-16-14-28-21-6-2-1-5-18(16)21/h1-2,5-8,10,14,17H,3-4,9,11-13H2,(H,25,27)/t17-/m1/s1.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 433.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-[[(2R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 11192042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).