5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide

C23H20Cl2N2OS — CID 3790207

IUPAC5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(-c2cc(C(N)=O)c(C)n2CCc2cccc(Cl)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C23H20Cl2N2OS/c1-13-18-11-17(25)6-7-21(18)29-22(13)20-12-19(23(26)28)14(2)27(20)9-8-15-4-3-5-16(24)10-15/h3-7,10-12H,8-9H2,1-2H3,(H2,26,28)
InChIKeyCFEBTLGAZDBFGR-UHFFFAOYSA-N
MW443.40 g/mol
LogP6.64
Rot. Bonds5

About 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide

5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3790207) has the molecular formula C23H20Cl2N2OS and a molecular weight of 443.40 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
PubChem CID3790207
Molecular FormulaC23H20Cl2N2OS
Molecular Weight443.40 g/mol
Exact Mass442.07
IUPAC Name5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(-c2cc(C(N)=O)c(C)n2CCc2cccc(Cl)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C23H20Cl2N2OS/c1-13-18-11-17(25)6-7-21(18)29-22(13)20-12-19(23(26)28)14(2)27(20)9-8-15-4-3-5-16(24)10-15/h3-7,10-12H,8-9H2,1-2H3,(H2,26,28)
InChIKeyCFEBTLGAZDBFGR-UHFFFAOYSA-N
XLogP6.64
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3710804
1-[2-(3-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811310
1-[2-(3-chlorophenyl)ethyl]-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 3807697
1-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3351123
1-[2-(3-chlorophenyl)ethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxamide
CID 3416100
5-(3-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3827290
1-[(3-chlorophenyl)methyl]-2-methyl-5-naphthalen-2-ylpyrrole-3-carboxamide
CID 5168469
1-[2-(4-chlorophenyl)ethyl]-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3825508
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
5-(2-chlorophenyl)-2-methyl-1-(3-phenylpropyl)pyrrole-3-carboxamide
CID 3284921
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
CID 3853408

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide (CID 3790207) is 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide is Cc1c(-c2cc(C(N)=O)c(C)n2CCc2cccc(Cl)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is CFEBTLGAZDBFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2OS/c1-13-18-11-17(25)6-7-21(18)29-22(13)20-12-19(23(26)28)14(2)27(20)9-8-15-4-3-5-16(24)10-15/h3-7,10-12H,8-9H2,1-2H3,(H2,26,28).
What are the key properties of 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 443.40 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-[2-(3-chlorophenyl)ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3790207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).