3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

C19H16Cl2N2O3S — CID 24980380

IUPAC3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C19H16Cl2N2O3S/c1-23(10-16(24)22-12-4-6-13(26-2)7-5-12)19(25)18-17(21)14-8-3-11(20)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyMKYLNOMZHVSQFI-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.93
Rot. Bonds5

About 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 24980380) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID24980380
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC Name3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C19H16Cl2N2O3S/c1-23(10-16(24)22-12-4-6-13(26-2)7-5-12)19(25)18-17(21)14-8-3-11(20)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyMKYLNOMZHVSQFI-UHFFFAOYSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 24980380) is 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1.
What is the InChIKey of 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MKYLNOMZHVSQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-23(10-16(24)22-12-4-6-13(26-2)7-5-12)19(25)18-17(21)14-8-3-11(20)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 423.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24980380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).