methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate

C25H20Cl2N2O3S — CID 123736089

IUPACmethyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)cc2)cc1N(C)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H20Cl2N2O3S/c1-29(24(30)23-22(27)19-5-3-4-6-21(19)33-23)20-13-15(7-12-18(20)25(31)32-2)14-28-17-10-8-16(26)9-11-17/h3-13,28H,14H2,1-2H3
InChIKeyNMRXLTGPZVNQDW-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.88
Rot. Bonds6

About methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate

methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate (PubChem CID 123736089) has the molecular formula C25H20Cl2N2O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate
PubChem CID123736089
Molecular FormulaC25H20Cl2N2O3S
Molecular Weight499.42 g/mol
Exact Mass498.06
IUPAC Namemethyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)cc2)cc1N(C)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H20Cl2N2O3S/c1-29(24(30)23-22(27)19-5-3-4-6-21(19)33-23)20-13-15(7-12-18(20)25(31)32-2)14-28-17-10-8-16(26)9-11-17/h3-13,28H,14H2,1-2H3
InChIKeyNMRXLTGPZVNQDW-UHFFFAOYSA-N
XLogP6.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate with MolForge

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Related Compounds

3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 29304330
tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate
CID 67512672
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 4-[benzoyl(methyl)amino]-5,7-dichloronaphthalene-1-carboxylate
CID 71283579
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
3-chloro-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 25162589

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate?
The IUPAC name of methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate (CID 123736089) is methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate?
The canonical SMILES for methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate is COC(=O)c1ccc(CNc2ccc(Cl)cc2)cc1N(C)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate?
The InChIKey is NMRXLTGPZVNQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S/c1-29(24(30)23-22(27)19-5-3-4-6-21(19)33-23)20-13-15(7-12-18(20)25(31)32-2)14-28-17-10-8-16(26)9-11-17/h3-13,28H,14H2,1-2H3.
What are the key properties of methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate?
methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate has a molecular weight of 499.42 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloroanilino)methyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)-methylamino]benzoate is sourced from PubChem (CID 123736089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).