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

C21H24Cl2N2OS — CID 15697375

IUPAC2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCCC1
InChIInChI=1S/C21H24Cl2N2OS/c22-17-5-4-15(12-18(17)23)13-21(26)25-10-6-20-16(7-11-27-20)19(25)14-24-8-2-1-3-9-24/h4-5,7,11-12,19H,1-3,6,8-10,13-14H2
InChIKeyCFDUQHHQBATUFR-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.21
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 15697375) has the molecular formula C21H24Cl2N2OS and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID15697375
Molecular FormulaC21H24Cl2N2OS
Molecular Weight423.41 g/mol
Exact Mass422.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCCC1
InChIInChI=1S/C21H24Cl2N2OS/c22-17-5-4-15(12-18(17)23)13-21(26)25-10-6-20-16(7-11-27-20)19(25)14-24-8-2-1-3-9-24/h4-5,7,11-12,19H,1-3,6,8-10,13-14H2
InChIKeyCFDUQHHQBATUFR-UHFFFAOYSA-N
XLogP5.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 15697375) is 2-(3,4-dichlorophenyl)-1-[4-(piperidin-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-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is CFDUQHHQBATUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2OS/c22-17-5-4-15(12-18(17)23)13-21(26)25-10-6-20-16(7-11-27-20)19(25)14-24-8-2-1-3-9-24/h4-5,7,11-12,19H,1-3,6,8-10,13-14H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[4-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 423.41 g/mol, XLogP of 5.21, 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-(piperidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 15697375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).