N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide

C30H25N3O3S — CID 162664104

IUPACN-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide
SMILESNc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1
InChIInChI=1S/C30H25N3O3S/c31-23-15-13-22(14-16-23)29(34)33-24-10-6-9-21(17-24)18-32-30(35)28-27(25-11-4-5-12-26(25)37-28)36-19-20-7-2-1-3-8-20/h1-17H,18-19,31H2,(H,32,35)(H,33,34)
InChIKeyWBEOJISSHRSGRB-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.24
Rot. Bonds8

About N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide

N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide (PubChem CID 162664104) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide
PubChem CID162664104
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC NameN-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide
SMILESNc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1
InChIInChI=1S/C30H25N3O3S/c31-23-15-13-22(14-16-23)29(34)33-24-10-6-9-21(17-24)18-32-30(35)28-27(25-11-4-5-12-26(25)37-28)36-19-20-7-2-1-3-8-20/h1-17H,18-19,31H2,(H,32,35)(H,33,34)
InChIKeyWBEOJISSHRSGRB-UHFFFAOYSA-N
XLogP6.24
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 78779054
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
4-N-(3-acetamidophenyl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046750
4-amino-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 119741595
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide (CID 162664104) is N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide is Nc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1.
What is the InChIKey of N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide?
The InChIKey is WBEOJISSHRSGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c31-23-15-13-22(14-16-23)29(34)33-24-10-6-9-21(17-24)18-32-30(35)28-27(25-11-4-5-12-26(25)37-28)36-19-20-7-2-1-3-8-20/h1-17H,18-19,31H2,(H,32,35)(H,33,34).
What are the key properties of N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide?
N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-phenylmethoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 162664104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).