3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H29ClFN3O2S — CID 24954039

IUPAC3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H29ClFN3O2S/c1-32-21-7-9-22(10-8-21)34(29(35)28-27(30)26-23(31)4-3-5-25(26)37-28)17-20-16-19(6-11-24(20)36-2)18-12-14-33-15-13-18/h3-6,11-16,21-22,32H,7-10,17H2,1-2H3
InChIKeyQCLIWDAXDBJZRC-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.94
Rot. Bonds7

About 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954039) has the molecular formula C29H29ClFN3O2S and a molecular weight of 538.09 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24954039
Molecular FormulaC29H29ClFN3O2S
Molecular Weight538.09 g/mol
Exact Mass537.17
IUPAC Name3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H29ClFN3O2S/c1-32-21-7-9-22(10-8-21)34(29(35)28-27(30)26-23(31)4-3-5-25(26)37-28)17-20-16-19(6-11-24(20)36-2)18-12-14-33-15-13-18/h3-6,11-16,21-22,32H,7-10,17H2,1-2H3
InChIKeyQCLIWDAXDBJZRC-UHFFFAOYSA-N
XLogP6.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954039) is 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QCLIWDAXDBJZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2S/c1-32-21-7-9-22(10-8-21)34(29(35)28-27(30)26-23(31)4-3-5-25(26)37-28)17-20-16-19(6-11-24(20)36-2)18-12-14-33-15-13-18/h3-6,11-16,21-22,32H,7-10,17H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24954039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).