3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

C23H19ClN2O2S — CID 71116000

IUPAC3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2ccccn2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15-10-11-17(28-2)13-19(15)26(14-16-7-5-6-12-25-16)23(27)22-21(24)18-8-3-4-9-20(18)29-22/h3-13H,14H2,1-2H3
InChIKeyNMGKRCCPYNATBY-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.11
Rot. Bonds5

About 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71116000) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID71116000
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2ccccn2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15-10-11-17(28-2)13-19(15)26(14-16-7-5-6-12-25-16)23(27)22-21(24)18-8-3-4-9-20(18)29-22/h3-13H,14H2,1-2H3
InChIKeyNMGKRCCPYNATBY-UHFFFAOYSA-N
XLogP6.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 164609131
Ethyl 3-chloro-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022587
3-chloro-N-(5-methoxy-2-methylphenyl)-N-(quinolin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71136626
3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 71115911
3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71116006
3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71140811
1-(3-Chlorophenyl)-4-{7-methoxythieno[2,3-B]quinoline-2-carbonyl}piperazine
CID 15990464
4-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide
CID 24819482
5-methoxy-N-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 137651813
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929
1-{4-Chloro-8-methylthieno[3,2-C]quinoline-2-carbonyl}-4-(3-methoxyphenyl)piperazine
CID 6622828
N-benzyl-N-ethyl-7-methoxythieno[2,3-b]quinoline-2-carboxamide
CID 15997237

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 71116000) is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is COc1ccc(C)c(N(Cc2ccccn2)C(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NMGKRCCPYNATBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15-10-11-17(28-2)13-19(15)26(14-16-7-5-6-12-25-16)23(27)22-21(24)18-8-3-4-9-20(18)29-22/h3-13H,14H2,1-2H3.
What are the key properties of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71116000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).