N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide

C54H50N4O10S2 — CID 177245862

IUPACN-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCCNC(=O)C2=Cc3ccc(Cc4cccc(-c5ccc(C(=O)NCCCNC(=O)C6=Cc7cccc(C)c7S6(=O)=O)cc5)c4OC)cc3S2(=O)=O)cc1
InChIInChI=1S/C54H50N4O10S2/c1-34-10-6-12-42-33-48(70(65,66)50(34)42)54(62)58-29-9-27-56-52(60)39-24-20-37(21-25-39)44-14-7-11-41(49(44)68-3)30-35-16-17-40-32-47(69(63,64)46(40)31-35)53(61)57-28-8-26-55-51(59)38-22-18-36(19-23-38)43-13-4-5-15-45(43)67-2/h4-7,10-25,31-33H,8-9,26-30H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)
InChIKeyCVXRQCMODOPSPG-UHFFFAOYSA-N
MW979.15 g/mol
LogP7.07
Rot. Bonds18

About N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide

N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide (PubChem CID 177245862) has the molecular formula C54H50N4O10S2 and a molecular weight of 979.15 g/mol. Its IUPAC name is N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide
PubChem CID177245862
Molecular FormulaC54H50N4O10S2
Molecular Weight979.15 g/mol
Exact Mass978.30
IUPAC NameN-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCCNC(=O)C2=Cc3ccc(Cc4cccc(-c5ccc(C(=O)NCCCNC(=O)C6=Cc7cccc(C)c7S6(=O)=O)cc5)c4OC)cc3S2(=O)=O)cc1
InChIInChI=1S/C54H50N4O10S2/c1-34-10-6-12-42-33-48(70(65,66)50(34)42)54(62)58-29-9-27-56-52(60)39-24-20-37(21-25-39)44-14-7-11-41(49(44)68-3)30-35-16-17-40-32-47(69(63,64)46(40)31-35)53(61)57-28-8-26-55-51(59)38-22-18-36(19-23-38)43-13-4-5-15-45(43)67-2/h4-7,10-25,31-33H,8-9,26-30H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)
InChIKeyCVXRQCMODOPSPG-UHFFFAOYSA-N
XLogP7.07
TPSA203.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.15
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide
CID 177245879
N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245778
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 6904277
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837936
4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538456
N-[2-(2-benzylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2225987
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55549362
N-[[4-(2-methoxyphenyl)phenyl]methyl]propanamide
CID 66848573

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide (CID 177245862) is N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide is COc1ccccc1-c1ccc(C(=O)NCCCNC(=O)C2=Cc3ccc(Cc4cccc(-c5ccc(C(=O)NCCCNC(=O)C6=Cc7cccc(C)c7S6(=O)=O)cc5)c4OC)cc3S2(=O)=O)cc1.
What is the InChIKey of N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide?
The InChIKey is CVXRQCMODOPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N4O10S2/c1-34-10-6-12-42-33-48(70(65,66)50(34)42)54(62)58-29-9-27-56-52(60)39-24-20-37(21-25-39)44-14-7-11-41(49(44)68-3)30-35-16-17-40-32-47(69(63,64)46(40)31-35)53(61)57-28-8-26-55-51(59)38-22-18-36(19-23-38)43-13-4-5-15-45(43)67-2/h4-7,10-25,31-33H,8-9,26-30H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62).
What are the key properties of N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide?
N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide has a molecular weight of 979.15 g/mol, XLogP of 7.07, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177245862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).