N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

C28H29N3O4S2 — CID 53319234

IUPACN,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29N3O4S2/c1-17-5-11-22(12-6-17)37(34,35)31-28(33)30-14-13-20-7-9-21(10-8-20)24-23-16-18(2)15-19(3)25(23)36-26(24)27(32)29-4/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H2,30,31,33)
InChIKeyJIEGLGMKBRORCA-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.08
Rot. Bonds7

About N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 53319234) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID53319234
Molecular FormulaC28H29N3O4S2
Molecular Weight535.69 g/mol
Exact Mass535.16
IUPAC NameN,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29N3O4S2/c1-17-5-11-22(12-6-17)37(34,35)31-28(33)30-14-13-20-7-9-21(10-8-20)24-23-16-18(2)15-19(3)25(23)36-26(24)27(32)29-4/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H2,30,31,33)
InChIKeyJIEGLGMKBRORCA-UHFFFAOYSA-N
XLogP5.08
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,N,5,7-tetramethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 50898361
Methyl 5,7-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxylate
CID 53317904
5,7-dichloro-N,N-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53317905
5,7-difluoro-N,N-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53320542
N,N,4,7-tetramethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53320543
7-chloro-N,N-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)-5-(trifluoromethyl)benzo[b]thiophene-2-carboxamide
CID 53321855
N-(4-(5,7-dimethyl-2-(pyrrolidine-1-carbonyl)benzo[b]thiophen-3-yl)phenethylcarbamoyl)-4-methylbenzenesulfonamide
CID 53323010
3-(4-(2-(3-(2-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
CID 53323177
3-(4-(2-(3-(4-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
CID 53325840
N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1247036
N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 9438056
N-[[4-[(1-benzothiophene-2-carbonylamino)carbamoyl]cyclohexyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 44370270

Frequently Asked Questions

What is the IUPAC name of N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (CID 53319234) is N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JIEGLGMKBRORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-17-5-11-22(12-6-17)37(34,35)31-28(33)30-14-13-20-7-9-21(10-8-20)24-23-16-18(2)15-19(3)25(23)36-26(24)27(32)29-4/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H2,30,31,33).
What are the key properties of N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5,7-trimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53319234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).