3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H28ClF2N3O2S — CID 16678532

IUPAC3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3
InChIKeyYVIFQUJDZSAFKG-UHFFFAOYSA-N
MW556.08 g/mol
LogP7.08
Rot. Bonds7

About 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 16678532) has the molecular formula C29H28ClF2N3O2S and a molecular weight of 556.08 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID16678532
Molecular FormulaC29H28ClF2N3O2S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3
InChIKeyYVIFQUJDZSAFKG-UHFFFAOYSA-N
XLogP7.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 16678532) is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YVIFQUJDZSAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 556.08 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16678532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).