3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H30ClN3O2S — CID 164609131

IUPAC3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccnc(OC)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C29H30ClN3O2S/c1-31-22-10-12-23(13-11-22)33(29(34)28-27(30)24-8-3-4-9-25(24)36-28)18-19-6-5-7-20(16-19)21-14-15-32-26(17-21)35-2/h3-9,14-17,22-23,31H,10-13,18H2,1-2H3
InChIKeyROVZDWXVQIHSRD-UHFFFAOYSA-N
MW520.10 g/mol
LogP6.80
Rot. Bonds7

About 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 164609131) has the molecular formula C29H30ClN3O2S and a molecular weight of 520.10 g/mol. Its IUPAC name is 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID164609131
Molecular FormulaC29H30ClN3O2S
Molecular Weight520.10 g/mol
Exact Mass519.17
IUPAC Name3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccnc(OC)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C29H30ClN3O2S/c1-31-22-10-12-23(13-11-22)33(29(34)28-27(30)24-8-3-4-9-25(24)36-28)18-19-6-5-7-20(16-19)21-14-15-32-26(17-21)35-2/h3-9,14-17,22-23,31H,10-13,18H2,1-2H3
InChIKeyROVZDWXVQIHSRD-UHFFFAOYSA-N
XLogP6.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 164609131) is 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccnc(OC)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ROVZDWXVQIHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2S/c1-31-22-10-12-23(13-11-22)33(29(34)28-27(30)24-8-3-4-9-25(24)36-28)18-19-6-5-7-20(16-19)21-14-15-32-26(17-21)35-2/h3-9,14-17,22-23,31H,10-13,18H2,1-2H3.
What are the key properties of 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 520.10 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 164609131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).