(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone

C16H18ClNOS — CID 59744948

IUPAC(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2sc3ccccc3c2Cl)CCNC1
InChIInChI=1S/C16H18ClNOS/c1-2-7-16(8-9-18-10-16)15(19)14-13(17)11-5-3-4-6-12(11)20-14/h3-6,18H,2,7-10H2,1H3
InChIKeyNHWXQJNDOAPHNE-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.52
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone

(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone (PubChem CID 59744948) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone
PubChem CID59744948
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2sc3ccccc3c2Cl)CCNC1
InChIInChI=1S/C16H18ClNOS/c1-2-7-16(8-9-18-10-16)15(19)14-13(17)11-5-3-4-6-12(11)20-14/h3-6,18H,2,7-10H2,1H3
InChIKeyNHWXQJNDOAPHNE-UHFFFAOYSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570545
bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
CID 169427811
(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 44547630
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
1-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369660
[(3S)-3-butylpyrrolidin-3-yl]-(4,5-dichlorothiophen-2-yl)methanone
CID 59744780
(2-fluorophenyl)-(3-propylpiperidin-3-yl)methanone
CID 116569677
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(5-chloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone;(5,6-dichloro-2-pyridinyl)-(3-propylpyrrolidin-3-yl)methanone
CID 157158818
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone (CID 59744948) is (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone is CCCC1(C(=O)c2sc3ccccc3c2Cl)CCNC1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone?
The InChIKey is NHWXQJNDOAPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-2-7-16(8-9-18-10-16)15(19)14-13(17)11-5-3-4-6-12(11)20-14/h3-6,18H,2,7-10H2,1H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone?
(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone has a molecular weight of 307.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 59744948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).