methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C41H47N3O8S2 — CID 71243933

IUPACmethyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILESCCOC(=O)CCCN(C(C)C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1
InChIInChI=1S/C41H47N3O8S2/c1-5-52-36(45)14-9-25-44(27(2)3)54(49,50)33-11-8-10-31(26-33)38(46)43-40-37(34-12-6-7-13-35(34)53-40)39(47)42-32-23-19-29(20-24-32)16-15-28-17-21-30(22-18-28)41(48)51-4/h8,10-11,17-24,26-27H,5-7,9,12-16,25H2,1-4H3,(H,42,47)(H,43,46)
InChIKeyYJCDSQUNLXDVME-UHFFFAOYSA-N
MW773.97 g/mol
LogP7.45
Rot. Bonds16

About methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 71243933) has the molecular formula C41H47N3O8S2 and a molecular weight of 773.97 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
PubChem CID71243933
Molecular FormulaC41H47N3O8S2
Molecular Weight773.97 g/mol
Exact Mass773.28
IUPAC Namemethyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILESCCOC(=O)CCCN(C(C)C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1
InChIInChI=1S/C41H47N3O8S2/c1-5-52-36(45)14-9-25-44(27(2)3)54(49,50)33-11-8-10-31(26-33)38(46)43-40-37(34-12-6-7-13-35(34)53-40)39(47)42-32-23-19-29(20-24-32)16-15-28-17-21-30(22-18-28)41(48)51-4/h8,10-11,17-24,26-27H,5-7,9,12-16,25H2,1-4H3,(H,42,47)(H,43,46)
InChIKeyYJCDSQUNLXDVME-UHFFFAOYSA-N
XLogP7.45
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.97
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377730
methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377837
methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 72715385
4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 71243985
ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium
CID 90377595
methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 121257720
4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 54588580
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 71519598
methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-propylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 157316571
2-[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]acetic acid
CID 90370241
methyl 4-[2-[4-[[2-[[3-[[(4-phenylmethoxycarbonylcyclohexyl)-propan-2-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90370201
methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-methylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 158959290

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 71243933) is methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is CCOC(=O)CCCN(C(C)C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1.
What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The InChIKey is YJCDSQUNLXDVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O8S2/c1-5-52-36(45)14-9-25-44(27(2)3)54(49,50)33-11-8-10-31(26-33)38(46)43-40-37(34-12-6-7-13-35(34)53-40)39(47)42-32-23-19-29(20-24-32)16-15-28-17-21-30(22-18-28)41(48)51-4/h8,10-11,17-24,26-27H,5-7,9,12-16,25H2,1-4H3,(H,42,47)(H,43,46).
What are the key properties of methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 773.97 g/mol, XLogP of 7.45, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[2-[[3-[(4-ethoxy-4-oxobutyl)-propan-2-ylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 71243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).