3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide

C19H17Cl2NO4S — CID 1246927

IUPAC3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1OC
InChIInChI=1S/C19H17Cl2NO4S/c1-24-12-6-4-10(8-14(12)26-3)9-22-19(23)18-15(20)11-5-7-13(25-2)16(21)17(11)27-18/h4-8H,9H2,1-3H3,(H,22,23)
InChIKeyBUANMQDYASMHBC-UHFFFAOYSA-N
MW426.32 g/mol
LogP5.16
Rot. Bonds6

About 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide

3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 1246927) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID1246927
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1OC
InChIInChI=1S/C19H17Cl2NO4S/c1-24-12-6-4-10(8-14(12)26-3)9-22-19(23)18-15(20)11-5-7-13(25-2)16(21)17(11)27-18/h4-8H,9H2,1-3H3,(H,22,23)
InChIKeyBUANMQDYASMHBC-UHFFFAOYSA-N
XLogP5.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3,4-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 17070342
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 110767682
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762676
2-(2,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9427593
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 1246927) is 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc(CNC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1OC.
What is the InChIKey of 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is BUANMQDYASMHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4S/c1-24-12-6-4-10(8-14(12)26-3)9-22-19(23)18-15(20)11-5-7-13(25-2)16(21)17(11)27-18/h4-8H,9H2,1-3H3,(H,22,23).
What are the key properties of 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 426.32 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1246927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).