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

C21H20Cl2N2OS — CID 11353108

IUPAC2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1csc2ccccc12)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H20Cl2N2OS/c22-18-6-5-14(9-19(18)23)11-25-8-7-16(12-25)24-21(26)10-15-13-27-20-4-2-1-3-17(15)20/h1-6,9,13,16H,7-8,10-12H2,(H,24,26)
InChIKeyOJILXUXJQHORBV-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.14
Rot. Bonds5

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

2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide (PubChem CID 11353108) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide
PubChem CID11353108
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC Name2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1csc2ccccc12)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H20Cl2N2OS/c22-18-6-5-14(9-19(18)23)11-25-8-7-16(12-25)24-21(26)10-15-13-27-20-4-2-1-3-17(15)20/h1-6,9,13,16H,7-8,10-12H2,(H,24,26)
InChIKeyOJILXUXJQHORBV-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide (CID 11353108) is 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide is O=C(Cc1csc2ccccc12)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is OJILXUXJQHORBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c22-18-6-5-14(9-19(18)23)11-25-8-7-16(12-25)24-21(26)10-15-13-27-20-4-2-1-3-17(15)20/h1-6,9,13,16H,7-8,10-12H2,(H,24,26).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide?
2-(1-benzothiophen-3-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 419.38 g/mol, XLogP of 5.14, 5 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-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 11353108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).