N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C31H21NO3S — CID 110500725

IUPACN-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)sc3ccccc23)cc1
InChIInChI=1S/C31H21NO3S/c1-18-10-12-19(13-11-18)16-26-21-6-4-5-9-27(21)36-30(26)31(35)32-20-14-15-24-25(17-20)29(34)23-8-3-2-7-22(23)28(24)33/h2-15,17H,16H2,1H3,(H,32,35)
InChIKeyAIYHLSFEXSFSDL-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.83
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500725) has the molecular formula C31H21NO3S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110500725
Molecular FormulaC31H21NO3S
Molecular Weight487.58 g/mol
Exact Mass487.12
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)sc3ccccc23)cc1
InChIInChI=1S/C31H21NO3S/c1-18-10-12-19(13-11-18)16-26-21-6-4-5-9-27(21)36-30(26)31(35)32-20-14-15-24-25(17-20)29(34)23-8-3-2-7-22(23)28(24)33/h2-15,17H,16H2,1H3,(H,32,35)
InChIKeyAIYHLSFEXSFSDL-UHFFFAOYSA-N
XLogP6.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500748
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500680
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500725) is N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)sc3ccccc23)cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AIYHLSFEXSFSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO3S/c1-18-10-12-19(13-11-18)16-26-21-6-4-5-9-27(21)36-30(26)31(35)32-20-14-15-24-25(17-20)29(34)23-8-3-2-7-22(23)28(24)33/h2-15,17H,16H2,1H3,(H,32,35).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).