3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide

C21H15Cl2NO2S — CID 35182108

IUPAC3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N(Cc3ccco3)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H15Cl2NO2S/c1-13-4-9-17-18(11-13)27-20(19(17)23)21(25)24(12-16-3-2-10-26-16)15-7-5-14(22)6-8-15/h2-11H,12H2,1H3
InChIKeyGCBYQUNYINOZNP-UHFFFAOYSA-N
MW416.33 g/mol
LogP6.96
Rot. Bonds4

About 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 35182108) has the molecular formula C21H15Cl2NO2S and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID35182108
Molecular FormulaC21H15Cl2NO2S
Molecular Weight416.33 g/mol
Exact Mass415.02
IUPAC Name3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N(Cc3ccco3)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H15Cl2NO2S/c1-13-4-9-17-18(11-13)27-20(19(17)23)21(25)24(12-16-3-2-10-26-16)15-7-5-14(22)6-8-15/h2-11H,12H2,1H3
InChIKeyGCBYQUNYINOZNP-UHFFFAOYSA-N
XLogP6.96
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)benzamide
CID 35345535
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761731
3,5-difluoro-N-(furan-2-ylmethyl)-N-(4-methylphenyl)benzamide
CID 18226162
2-amino-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 39364356
3-chloro-6-fluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 18290250
N-(furan-2-ylmethyl)-N-(4-methylphenyl)butanamide
CID 60528113
2-[(4-chlorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)-N-(4-methylphenyl)acetamide
CID 1167420
3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30711109
N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4-propoxybenzamide
CID 35181958
3-acetamido-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methylphenyl)propanamide
CID 55495044
2-(4-chlorophenoxy)-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 35181974
3-(3-chlorophenyl)-1-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 3721578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide (CID 35182108) is 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)N(Cc3ccco3)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is GCBYQUNYINOZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO2S/c1-13-4-9-17-18(11-13)27-20(19(17)23)21(25)24(12-16-3-2-10-26-16)15-7-5-14(22)6-8-15/h2-11H,12H2,1H3.
What are the key properties of 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 416.33 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35182108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).