3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H28ClF2N3O3S — CID 25025437

IUPAC3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cc[n+]([O-])cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O3S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)39-28)16-19-15-18(3-10-24(19)38-2)17-11-13-34(37)14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3
InChIKeyKNANCRYDFCZVAO-UHFFFAOYSA-N
MW572.08 g/mol
LogP6.31
Rot. Bonds7

About 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 25025437) has the molecular formula C29H28ClF2N3O3S and a molecular weight of 572.08 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25025437
Molecular FormulaC29H28ClF2N3O3S
Molecular Weight572.08 g/mol
Exact Mass571.15
IUPAC Name3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cc[n+]([O-])cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O3S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)39-28)16-19-15-18(3-10-24(19)38-2)17-11-13-34(37)14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3
InChIKeyKNANCRYDFCZVAO-UHFFFAOYSA-N
XLogP6.31
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 25025437) is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cc[n+]([O-])cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KNANCRYDFCZVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)39-28)16-19-15-18(3-10-24(19)38-2)17-11-13-34(37)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-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 572.08 g/mol, XLogP of 6.31, 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-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25025437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).