(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone

C17H14ClNOS2 — CID 30035571

IUPAC(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H14ClNOS2/c18-15-11-5-1-2-7-13(11)22-16(15)17(20)19-9-3-6-12(19)14-8-4-10-21-14/h1-2,4-5,7-8,10,12H,3,6,9H2/t12-/m1/s1
InChIKeyRJOCPYCDLDMTCQ-GFCCVEGCSA-N
MW347.89 g/mol
LogP5.59
Rot. Bonds2

About (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone (PubChem CID 30035571) has the molecular formula C17H14ClNOS2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
PubChem CID30035571
Molecular FormulaC17H14ClNOS2
Molecular Weight347.89 g/mol
Exact Mass347.02
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H14ClNOS2/c18-15-11-5-1-2-7-13(11)22-16(15)17(20)19-9-3-6-12(19)14-8-4-10-21-14/h1-2,4-5,7-8,10,12H,3,6,9H2/t12-/m1/s1
InChIKeyRJOCPYCDLDMTCQ-GFCCVEGCSA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
(5-chlorofuran-2-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30545695
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035619
(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018641
(3-chloro-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403203
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone (CID 30035571) is (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone is O=C(c1sc2ccccc2c1Cl)N1CCC[C@@H]1c1cccs1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is RJOCPYCDLDMTCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14ClNOS2/c18-15-11-5-1-2-7-13(11)22-16(15)17(20)19-9-3-6-12(19)14-8-4-10-21-14/h1-2,4-5,7-8,10,12H,3,6,9H2/t12-/m1/s1.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 347.89 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 30035571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).