3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide

C20H20Cl2N2OS — CID 2016065

IUPAC3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)Cc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C20H20Cl2N2OS/c1-3-24(4-2)12-13-5-8-15(9-6-13)23-20(25)19-18(22)16-10-7-14(21)11-17(16)26-19/h5-11H,3-4,12H2,1-2H3,(H,23,25)
InChIKeyQLJKULLHBGHQDQ-UHFFFAOYSA-N
MW407.37 g/mol
LogP6.30
Rot. Bonds6

About 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2016065) has the molecular formula C20H20Cl2N2OS and a molecular weight of 407.37 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2016065
Molecular FormulaC20H20Cl2N2OS
Molecular Weight407.37 g/mol
Exact Mass406.07
IUPAC Name3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)Cc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C20H20Cl2N2OS/c1-3-24(4-2)12-13-5-8-15(9-6-13)23-20(25)19-18(22)16-10-7-14(21)11-17(16)26-19/h5-11H,3-4,12H2,1-2H3,(H,23,25)
InChIKeyQLJKULLHBGHQDQ-UHFFFAOYSA-N
XLogP6.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 2016065) is 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide is CCN(CC)Cc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1.
What is the InChIKey of 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QLJKULLHBGHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2OS/c1-3-24(4-2)12-13-5-8-15(9-6-13)23-20(25)19-18(22)16-10-7-14(21)11-17(16)26-19/h5-11H,3-4,12H2,1-2H3,(H,23,25).
What are the key properties of 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-(diethylaminomethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2016065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).