N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H30N2O3S — CID 22783646

IUPACN-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)c1
InChIInChI=1S/C38H30N2O3S/c1-25-8-7-9-26(20-25)21-35(40-37(42)27-10-3-2-4-11-27)38(43)39-31-15-17-32(18-16-31)44-24-36(41)29-14-19-34-30(23-29)22-28-12-5-6-13-33(28)34/h2-21,23H,22,24H2,1H3,(H,39,43)(H,40,42)/b35-21-
InChIKeyIKKWCXJBTQUPQZ-IPHFVPNQSA-N
MW594.74 g/mol
LogP7.95
Rot. Bonds9

About N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783646) has the molecular formula C38H30N2O3S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783646
Molecular FormulaC38H30N2O3S
Molecular Weight594.74 g/mol
Exact Mass594.20
IUPAC NameN-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)c1
InChIInChI=1S/C38H30N2O3S/c1-25-8-7-9-26(20-25)21-35(40-37(42)27-10-3-2-4-11-27)38(43)39-31-15-17-32(18-16-31)44-24-36(41)29-14-19-34-30(23-29)22-28-12-5-6-13-33(28)34/h2-21,23H,22,24H2,1H3,(H,39,43)(H,40,42)/b35-21-
InChIKeyIKKWCXJBTQUPQZ-IPHFVPNQSA-N
XLogP7.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783639
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19301567
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783346
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301693
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301611
N-[(E)-3-(9H-fluoren-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 52921462
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189878
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189847
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189843
N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189836
N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22783646) is N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IKKWCXJBTQUPQZ-IPHFVPNQSA-N. The full InChI is InChI=1S/C38H30N2O3S/c1-25-8-7-9-26(20-25)21-35(40-37(42)27-10-3-2-4-11-27)38(43)39-31-15-17-32(18-16-31)44-24-36(41)29-14-19-34-30(23-29)22-28-12-5-6-13-33(28)34/h2-21,23H,22,24H2,1H3,(H,39,43)(H,40,42)/b35-21-.
What are the key properties of N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 594.74 g/mol, XLogP of 7.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).