methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate

C38H28N2O5S — CID 165095438

IUPACmethyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(-c4ccc(C(=O)Nc5ccc(C(C)=O)c6ccccc56)s4)cc3)cc2)cc1
InChIInChI=1S/C38H28N2O5S/c1-23(41)30-19-20-33(32-6-4-3-5-31(30)32)40-37(43)35-22-21-34(46-35)26-15-17-29(18-16-26)39-36(42)27-11-7-24(8-12-27)25-9-13-28(14-10-25)38(44)45-2/h3-22H,1-2H3,(H,39,42)(H,40,43)
InChIKeyYJZZRRVJIKJLGQ-UHFFFAOYSA-N
MW624.72 g/mol
LogP8.73
Rot. Bonds8

About methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate

methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate (PubChem CID 165095438) has the molecular formula C38H28N2O5S and a molecular weight of 624.72 g/mol. Its IUPAC name is methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate
PubChem CID165095438
Molecular FormulaC38H28N2O5S
Molecular Weight624.72 g/mol
Exact Mass624.17
IUPAC Namemethyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(-c4ccc(C(=O)Nc5ccc(C(C)=O)c6ccccc56)s4)cc3)cc2)cc1
InChIInChI=1S/C38H28N2O5S/c1-23(41)30-19-20-33(32-6-4-3-5-31(30)32)40-37(43)35-22-21-34(46-35)26-15-17-29(18-16-26)39-36(42)27-11-7-24(8-12-27)25-9-13-28(14-10-25)38(44)45-2/h3-22H,1-2H3,(H,39,42)(H,40,43)
InChIKeyYJZZRRVJIKJLGQ-UHFFFAOYSA-N
XLogP8.73
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate with MolForge

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Related Compounds

5-acetyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9083677
N,5-diphenylthiophene-2-carboxamide
CID 3746437
4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid
CID 155204463
methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164994629
N-(4-methoxynaphthalen-1-yl)-4-phenylbenzamide
CID 1190439
4-(4-acetylphenyl)-N-naphthalen-1-ylbenzamide
CID 170421600
4-[[4-(4-aminophenyl)benzoyl]amino]naphthalene-1-carboxylic acid
CID 155204519
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
methyl 4-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]benzoate
CID 121238680
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid
CID 155711558

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate (CID 165095438) is methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(-c4ccc(C(=O)Nc5ccc(C(C)=O)c6ccccc56)s4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate?
The InChIKey is YJZZRRVJIKJLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O5S/c1-23(41)30-19-20-33(32-6-4-3-5-31(30)32)40-37(43)35-22-21-34(46-35)26-15-17-29(18-16-26)39-36(42)27-11-7-24(8-12-27)25-9-13-28(14-10-25)38(44)45-2/h3-22H,1-2H3,(H,39,42)(H,40,43).
What are the key properties of methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate?
methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate has a molecular weight of 624.72 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 165095438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).