(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

C17H20ClNOS — CID 34258379

IUPAC(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1
InChIInChI=1S/C17H20ClNOS/c1-17(2,3)11-6-7-12-13(10-11)21-15(14(12)18)16(20)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyATNVRRRZGHUBBS-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.09
Rot. Bonds1

About (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 34258379) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID34258379
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1
InChIInChI=1S/C17H20ClNOS/c1-17(2,3)11-6-7-12-13(10-11)21-15(14(12)18)16(20)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyATNVRRRZGHUBBS-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
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CID 2426410
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772759
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 804179
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761706
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 86680280
(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide
CID 95097380
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
(3-chloro-6-methyl-1-benzothiophen-2-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (CID 34258379) is (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is CC(C)(C)c1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1.
What is the InChIKey of (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is ATNVRRRZGHUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-17(2,3)11-6-7-12-13(10-11)21-15(14(12)18)16(20)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 321.87 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 34258379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).