N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H33ClFN3O2S — CID 24952642

IUPACN-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C32H33ClFN3O2S/c1-20(38)36(3)25-13-8-21(9-14-25)22-10-17-28(34)23(18-22)19-37(26-15-11-24(35-2)12-16-26)32(39)31-30(33)27-6-4-5-7-29(27)40-31/h4-10,13-14,17-18,24,26,35H,11-12,15-16,19H2,1-3H3
InChIKeyRBNBVPVYUVJART-UHFFFAOYSA-N
MW578.15 g/mol
LogP7.52
Rot. Bonds7

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

N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24952642) has the molecular formula C32H33ClFN3O2S and a molecular weight of 578.15 g/mol. Its IUPAC name is N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24952642
Molecular FormulaC32H33ClFN3O2S
Molecular Weight578.15 g/mol
Exact Mass577.20
IUPAC NameN-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C32H33ClFN3O2S/c1-20(38)36(3)25-13-8-21(9-14-25)22-10-17-28(34)23(18-22)19-37(26-15-11-24(35-2)12-16-26)32(39)31-30(33)27-6-4-5-7-29(27)40-31/h4-10,13-14,17-18,24,26,35H,11-12,15-16,19H2,1-3H3
InChIKeyRBNBVPVYUVJART-UHFFFAOYSA-N
XLogP7.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24952642) is N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RBNBVPVYUVJART-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O2S/c1-20(38)36(3)25-13-8-21(9-14-25)22-10-17-28(34)23(18-22)19-37(26-15-11-24(35-2)12-16-26)32(39)31-30(33)27-6-4-5-7-29(27)40-31/h4-10,13-14,17-18,24,26,35H,11-12,15-16,19H2,1-3H3.
What are the key properties of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 578.15 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24952642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).