N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C35H28FN3O3S — CID 19311400

IUPACN-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C35H28FN3O3S/c1-23(33(40)37-28-19-17-27(36)18-20-28)43-30-15-8-14-29(22-30)38-35(42)32(39-34(41)25-10-3-2-4-11-25)21-26-13-7-12-24-9-5-6-16-31(24)26/h2-23H,1H3,(H,37,40)(H,38,42)(H,39,41)/b32-21+
InChIKeySBRDIZSFEHQRCV-RUMWWMSVSA-N
MW589.69 g/mol
LogP7.51
Rot. Bonds9

About N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311400) has the molecular formula C35H28FN3O3S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19311400
Molecular FormulaC35H28FN3O3S
Molecular Weight589.69 g/mol
Exact Mass589.18
IUPAC NameN-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C35H28FN3O3S/c1-23(33(40)37-28-19-17-27(36)18-20-28)43-30-15-8-14-29(22-30)38-35(42)32(39-34(41)25-10-3-2-4-11-25)21-26-13-7-12-24-9-5-6-16-31(24)26/h2-23H,1H3,(H,37,40)(H,38,42)(H,39,41)/b32-21+
InChIKeySBRDIZSFEHQRCV-RUMWWMSVSA-N
XLogP7.51
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311407
N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311372
N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320547
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188335
N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310525
4-[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 19310555
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315144
N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311398
N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310245
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310233
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 19311410

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311400) is N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SBRDIZSFEHQRCV-RUMWWMSVSA-N. The full InChI is InChI=1S/C35H28FN3O3S/c1-23(33(40)37-28-19-17-27(36)18-20-28)43-30-15-8-14-29(22-30)38-35(42)32(39-34(41)25-10-3-2-4-11-25)21-26-13-7-12-24-9-5-6-16-31(24)26/h2-23H,1H3,(H,37,40)(H,38,42)(H,39,41)/b32-21+.
What are the key properties of N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 589.69 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).