2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C20H22Cl2N2OS — CID 15697372

IUPAC2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1
InChIInChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2
InChIKeyHTWGECPQHCRGFE-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.82
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 15697372) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID15697372
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1
InChIInChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2
InChIKeyHTWGECPQHCRGFE-UHFFFAOYSA-N
XLogP4.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
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-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 15697375
[4-(4-Chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl](cyclopropyl)methanone
CID 2739312
2-(3,4-dichlorophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 4843549
2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl-1,4-dithia-8-aza-spiro[4.5]dec-8-yl)-ethanone
CID 15123251
2-benzo[b]thiophen-3-yl-N-[1-(3,4-dichlorobenzyl)pyrrolidin-3-yl]acetamide
CID 11353108
2-(3,4-Dichloro-phenyl)-N-methyl-N-[1-(4-methylsulfanyl-phenyl)-2-pyrrolidin-1-yl-ethyl]-acetamide
CID 15130856
(S)-N-(1-(3,4-dichlorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405452
2-(5-Chloro-1-benzothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448656
(R)-2-benzo[b]thiophen-3-yl-N-[1-(3,4-dichlorobenzyl)-pyrrolidin-2-ylmethyl]acetamide
CID 11192042
2-(1-benzothiophen-3-yl)-N-[[(2S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
CID 11192044
(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739301

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 15697372) is 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is HTWGECPQHCRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 409.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 15697372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).