4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide

C23H22N4O2S — CID 67559668

IUPAC4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide
SMILESCCc1c(Cc2ccc(C(=O)Nc3ccccc3N)cc2)sc(NC(C)=O)c1C#N
InChIInChI=1S/C23H22N4O2S/c1-3-17-18(13-24)23(26-14(2)28)30-21(17)12-15-8-10-16(11-9-15)22(29)27-20-7-5-4-6-19(20)25/h4-11H,3,12,25H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZDASICCEAAJQPE-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.57
Rot. Bonds6

About 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide

4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide (PubChem CID 67559668) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide
PubChem CID67559668
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide
SMILESCCc1c(Cc2ccc(C(=O)Nc3ccccc3N)cc2)sc(NC(C)=O)c1C#N
InChIInChI=1S/C23H22N4O2S/c1-3-17-18(13-24)23(26-14(2)28)30-21(17)12-15-8-10-16(11-9-15)22(29)27-20-7-5-4-6-19(20)25/h4-11H,3,12,25H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZDASICCEAAJQPE-UHFFFAOYSA-N
XLogP4.57
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.57
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-(2-aminophenyl)-4-[[4-cyano-5-(1-oxopropan-2-ylamino)thiophen-2-yl]methyl]benzamide
CID 88584048
4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid
CID 91377918
N-(2-aminophenyl)-4-(3-ethylphenyl)benzamide
CID 20786059
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-phenylacetamide
CID 3610658
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
N-(3-amino-2-methylphenyl)-4-ethylbenzamide
CID 18072928
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide (CID 67559668) is 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide is CCc1c(Cc2ccc(C(=O)Nc3ccccc3N)cc2)sc(NC(C)=O)c1C#N.
What is the InChIKey of 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is ZDASICCEAAJQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-17-18(13-24)23(26-14(2)28)30-21(17)12-15-8-10-16(11-9-15)22(29)27-20-7-5-4-6-19(20)25/h4-11H,3,12,25H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide?
4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 418.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-4-cyano-3-ethylthiophen-2-yl)methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 67559668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).