[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C20H19Cl2NO3S — CID 4223879

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1C
InChIInChI=1S/C20H19Cl2NO3S/c1-4-7-23-11(2)8-15(12(23)3)16(24)10-26-20(25)19-18(22)14-6-5-13(21)9-17(14)27-19/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeySSZCWVNIOSJKGA-UHFFFAOYSA-N
MW424.35 g/mol
LogP6.08
Rot. Bonds6

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 4223879) has the molecular formula C20H19Cl2NO3S and a molecular weight of 424.35 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID4223879
Molecular FormulaC20H19Cl2NO3S
Molecular Weight424.35 g/mol
Exact Mass423.05
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1C
InChIInChI=1S/C20H19Cl2NO3S/c1-4-7-23-11(2)8-15(12(23)3)16(24)10-26-20(25)19-18(22)14-6-5-13(21)9-17(14)27-19/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeySSZCWVNIOSJKGA-UHFFFAOYSA-N
XLogP6.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5237469
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3386853
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18205010
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55304112
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3925418
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23938359
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 4223879) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is SSZCWVNIOSJKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3S/c1-4-7-23-11(2)8-15(12(23)3)16(24)10-26-20(25)19-18(22)14-6-5-13(21)9-17(14)27-19/h5-6,8-9H,4,7,10H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 424.35 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4223879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).