N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C43H32N2O3S — CID 19301567

IUPACN-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C43H32N2O3S/c46-41(34-22-23-39-35(26-34)25-33-14-7-8-17-38(33)39)28-49-37-16-9-15-36(27-37)44-43(48)40(45-42(47)32-12-5-2-6-13-32)24-29-18-20-31(21-19-29)30-10-3-1-4-11-30/h1-24,26-27H,25,28H2,(H,44,48)(H,45,47)/b40-24-
InChIKeyXEXOXHUVEHFHHT-FZSDHLTPSA-N
MW656.81 g/mol
LogP9.31
Rot. Bonds10

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

N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19301567) has the molecular formula C43H32N2O3S and a molecular weight of 656.81 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19301567
Molecular FormulaC43H32N2O3S
Molecular Weight656.81 g/mol
Exact Mass656.21
IUPAC NameN-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C43H32N2O3S/c46-41(34-22-23-39-35(26-34)25-33-14-7-8-17-38(33)39)28-49-37-16-9-15-36(27-37)44-43(48)40(45-42(47)32-12-5-2-6-13-32)24-29-18-20-31(21-19-29)30-10-3-1-4-11-30/h1-24,26-27H,25,28H2,(H,44,48)(H,45,47)/b40-24-
InChIKeyXEXOXHUVEHFHHT-FZSDHLTPSA-N
XLogP9.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783646
N-[(E)-3-(9H-fluoren-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 52921462
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19300796
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301496
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312618
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
2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is XEXOXHUVEHFHHT-FZSDHLTPSA-N. The full InChI is InChI=1S/C43H32N2O3S/c46-41(34-22-23-39-35(26-34)25-33-14-7-8-17-38(33)39)28-49-37-16-9-15-36(27-37)44-43(48)40(45-42(47)32-12-5-2-6-13-32)24-29-18-20-31(21-19-29)30-10-3-1-4-11-30/h1-24,26-27H,25,28H2,(H,44,48)(H,45,47)/b40-24-.
What are the key properties of N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 656.81 g/mol, XLogP of 9.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).