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

C44H44N2O8S2 — CID 157316571

IUPACmethyl 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
SMILESCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1
InChIInChI=1S/C44H44N2O8S2/c1-4-26-46(35-24-20-32(21-25-35)44(50)54-3)56(51,52)36-9-7-8-33(27-36)38(47)28-40-41(37-10-5-6-11-39(37)55-40)42(48)45-34-22-16-30(17-23-34)13-12-29-14-18-31(19-15-29)43(49)53-2/h7-9,14-25,27H,4-6,10-13,26,28H2,1-3H3,(H,45,48)
InChIKeyBDQXILVSACZQHU-UHFFFAOYSA-N
MW792.98 g/mol
LogP8.27
Rot. Bonds15

About 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

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 (PubChem CID 157316571) has the molecular formula C44H44N2O8S2 and a molecular weight of 792.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID157316571
Molecular FormulaC44H44N2O8S2
Molecular Weight792.98 g/mol
Exact Mass792.25
IUPAC Namemethyl 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
SMILESCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1
InChIInChI=1S/C44H44N2O8S2/c1-4-26-46(35-24-20-32(21-25-35)44(50)54-3)56(51,52)36-9-7-8-33(27-36)38(47)28-40-41(37-10-5-6-11-39(37)55-40)42(48)45-34-22-16-30(17-23-34)13-12-29-14-18-31(19-15-29)43(49)53-2/h7-9,14-25,27H,4-6,10-13,26,28H2,1-3H3,(H,45,48)
InChIKeyBDQXILVSACZQHU-UHFFFAOYSA-N
XLogP8.27
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 146811266
4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 158805835
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
1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid
CID 160554276
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
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
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
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
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
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-[[(4-phenylmethoxycarbonylcyclohexyl)-propan-2-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90370201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1.
What is the InChIKey of 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?
The InChIKey is BDQXILVSACZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O8S2/c1-4-26-46(35-24-20-32(21-25-35)44(50)54-3)56(51,52)36-9-7-8-33(27-36)38(47)28-40-41(37-10-5-6-11-39(37)55-40)42(48)45-34-22-16-30(17-23-34)13-12-29-14-18-31(19-15-29)43(49)53-2/h7-9,14-25,27H,4-6,10-13,26,28H2,1-3H3,(H,45,48).
What are the key properties of 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?
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 has a molecular weight of 792.98 g/mol, XLogP of 8.27, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157316571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).