N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide

C22H18ClN3OS — CID 44589705

IUPACN-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide
SMILESNc1ccc(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)cn1
InChIInChI=1S/C22H18ClN3OS/c23-16-7-5-15(6-8-16)11-12-26(17-9-10-21(24)25-13-17)22(27)19-14-28-20-4-2-1-3-18(19)20/h1-10,13-14H,11-12H2,(H2,24,25)
InChIKeySZWKARYDIUMUAG-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.42
Rot. Bonds5

About N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide

N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide (PubChem CID 44589705) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide
PubChem CID44589705
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC NameN-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide
SMILESNc1ccc(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)cn1
InChIInChI=1S/C22H18ClN3OS/c23-16-7-5-15(6-8-16)11-12-26(17-9-10-21(24)25-13-17)22(27)19-14-28-20-4-2-1-3-18(19)20/h1-10,13-14H,11-12H2,(H2,24,25)
InChIKeySZWKARYDIUMUAG-UHFFFAOYSA-N
XLogP5.42
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide (CID 44589705) is N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide is Nc1ccc(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)cn1.
What is the InChIKey of N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
The InChIKey is SZWKARYDIUMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-16-7-5-15(6-8-16)11-12-26(17-9-10-21(24)25-13-17)22(27)19-14-28-20-4-2-1-3-18(19)20/h1-10,13-14H,11-12H2,(H2,24,25).
What are the key properties of N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide has a molecular weight of 407.93 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-3-pyridinyl)-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).