3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H33ClFN3O3S — CID 24954768

IUPAC3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C=O)cc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H33ClFN3O3S/c1-35-23-10-14-25(15-11-23)37(32(39)31-30(33)29-26(34)5-4-6-28(29)41-31)18-22-17-21(9-16-27(22)40-3)20-7-12-24(13-8-20)36(2)19-38/h4-9,12-13,16-17,19,23,25,35H,10-11,14-15,18H2,1-3H3
InChIKeyQAFZZWWTUIRLSK-UHFFFAOYSA-N
MW594.15 g/mol
LogP7.14
Rot. Bonds9

About 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954768) has the molecular formula C32H33ClFN3O3S and a molecular weight of 594.15 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24954768
Molecular FormulaC32H33ClFN3O3S
Molecular Weight594.15 g/mol
Exact Mass593.19
IUPAC Name3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C=O)cc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H33ClFN3O3S/c1-35-23-10-14-25(15-11-23)37(32(39)31-30(33)29-26(34)5-4-6-28(29)41-31)18-22-17-21(9-16-27(22)40-3)20-7-12-24(13-8-20)36(2)19-38/h4-9,12-13,16-17,19,23,25,35H,10-11,14-15,18H2,1-3H3
InChIKeyQAFZZWWTUIRLSK-UHFFFAOYSA-N
XLogP7.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.15
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954768) is 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(N(C)C=O)cc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QAFZZWWTUIRLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O3S/c1-35-23-10-14-25(15-11-23)37(32(39)31-30(33)29-26(34)5-4-6-28(29)41-31)18-22-17-21(9-16-27(22)40-3)20-7-12-24(13-8-20)36(2)19-38/h4-9,12-13,16-17,19,23,25,35H,10-11,14-15,18H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 594.15 g/mol, XLogP of 7.14, 9 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-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24954768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).