1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone

C18H20Cl2N2OS — CID 96998540

IUPAC1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)Cc1cccs1
InChIInChI=1S/C18H20Cl2N2OS/c1-21(11-14-4-3-9-24-14)12-18(23)22-8-2-5-17(22)13-6-7-15(19)16(20)10-13/h3-4,6-7,9-10,17H,2,5,8,11-12H2,1H3/t17-/m0/s1
InChIKeyUZPWBZQDZYRLJG-KRWDZBQOSA-N
MW383.34 g/mol
LogP4.85
Rot. Bonds5

About 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone

1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone (PubChem CID 96998540) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
PubChem CID96998540
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)Cc1cccs1
InChIInChI=1S/C18H20Cl2N2OS/c1-21(11-14-4-3-9-24-14)12-18(23)22-8-2-5-17(22)13-6-7-15(19)16(20)10-13/h3-4,6-7,9-10,17H,2,5,8,11-12H2,1H3/t17-/m0/s1
InChIKeyUZPWBZQDZYRLJG-KRWDZBQOSA-N
XLogP4.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone (CID 96998540) is 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone is CN(CC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)Cc1cccs1.
What is the InChIKey of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
The InChIKey is UZPWBZQDZYRLJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c1-21(11-14-4-3-9-24-14)12-18(23)22-8-2-5-17(22)13-6-7-15(19)16(20)10-13/h3-4,6-7,9-10,17H,2,5,8,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone?
1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone has a molecular weight of 383.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 96998540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).