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

C39H32N2O5S — CID 22783346

IUPACN-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)c(OC)c1
InChIInChI=1S/C39H32N2O5S/c1-45-31-16-12-28(37(23-31)46-2)22-35(41-38(43)25-8-4-3-5-9-25)39(44)40-30-14-17-32(18-15-30)47-24-36(42)27-13-19-34-29(21-27)20-26-10-6-7-11-33(26)34/h3-19,21-23H,20,24H2,1-2H3,(H,40,44)(H,41,43)/b35-22-
InChIKeyVJUGYHTYIBRKSG-QHDYCIAZSA-N
MW640.76 g/mol
LogP7.66
Rot. Bonds11

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

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783346) has the molecular formula C39H32N2O5S and a molecular weight of 640.76 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783346
Molecular FormulaC39H32N2O5S
Molecular Weight640.76 g/mol
Exact Mass640.20
IUPAC NameN-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)c(OC)c1
InChIInChI=1S/C39H32N2O5S/c1-45-31-16-12-28(37(23-31)46-2)22-35(41-38(43)25-8-4-3-5-9-25)39(44)40-30-14-17-32(18-15-30)47-24-36(42)27-13-19-34-29(21-27)20-26-10-6-7-11-33(26)34/h3-19,21-23H,20,24H2,1-2H3,(H,40,44)(H,41,43)/b35-22-
InChIKeyVJUGYHTYIBRKSG-QHDYCIAZSA-N
XLogP7.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783344
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783646
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385712
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385674
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783447
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713993
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783420
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783414

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)c(OC)c1.
What is the InChIKey of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VJUGYHTYIBRKSG-QHDYCIAZSA-N. The full InChI is InChI=1S/C39H32N2O5S/c1-45-31-16-12-28(37(23-31)46-2)22-35(41-38(43)25-8-4-3-5-9-25)39(44)40-30-14-17-32(18-15-30)47-24-36(42)27-13-19-34-29(21-27)20-26-10-6-7-11-33(26)34/h3-19,21-23H,20,24H2,1-2H3,(H,40,44)(H,41,43)/b35-22-.
What are the key properties of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 640.76 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).