(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

C14H13Cl2NO2S — CID 804179

IUPAC(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-19-9-5-4-8-10(15)13(20-12(8)11(9)16)14(18)17-6-2-3-7-17/h4-5H,2-3,6-7H2,1H3
InChIKeyRGXSCEVYDZTZKJ-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.45
Rot. Bonds2

About (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 804179) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID804179
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-19-9-5-4-8-10(15)13(20-12(8)11(9)16)14(18)17-6-2-3-7-17/h4-5H,2-3,6-7H2,1H3
InChIKeyRGXSCEVYDZTZKJ-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094205
(7-bromo-3-chloro-5,6-dimethoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone;(7-bromo-3-chloro-6-hydroxy-5-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 157357585
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2647431
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326

Frequently Asked Questions

What is the IUPAC name of (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (CID 804179) is (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is COc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1Cl.
What is the InChIKey of (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is RGXSCEVYDZTZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-19-9-5-4-8-10(15)13(20-12(8)11(9)16)14(18)17-6-2-3-7-17/h4-5H,2-3,6-7H2,1H3.
What are the key properties of (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 330.24 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 804179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).