N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C25H22ClNO3S — CID 110500629

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(OC)cc1Cl
InChIInChI=1S/C25H22ClNO3S/c1-15-8-10-16(11-9-15)12-18-17-6-4-5-7-23(17)31-24(18)25(28)27-20-14-21(29-2)19(26)13-22(20)30-3/h4-11,13-14H,12H2,1-3H3,(H,27,28)
InChIKeyPPYYPOOLLUMEGK-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.72
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500629) has the molecular formula C25H22ClNO3S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110500629
Molecular FormulaC25H22ClNO3S
Molecular Weight451.98 g/mol
Exact Mass451.10
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(OC)cc1Cl
InChIInChI=1S/C25H22ClNO3S/c1-15-8-10-16(11-9-15)12-18-17-6-4-5-7-23(17)31-24(18)25(28)27-20-14-21(29-2)19(26)13-22(20)30-3/h4-11,13-14H,12H2,1-3H3,(H,27,28)
InChIKeyPPYYPOOLLUMEGK-UHFFFAOYSA-N
XLogP6.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500661
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55415381

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500629) is N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1cc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PPYYPOOLLUMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3S/c1-15-8-10-16(11-9-15)12-18-17-6-4-5-7-23(17)31-24(18)25(28)27-20-14-21(29-2)19(26)13-22(20)30-3/h4-11,13-14H,12H2,1-3H3,(H,27,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).