N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C40H31N3O4S2 — CID 19313063

IUPACN-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C40H31N3O4S2/c44-38(29-14-6-2-7-15-29)43-36(27-34-20-11-25-48-34)39(45)42-31-16-10-19-35(26-31)49-37(28-12-4-1-5-13-28)40(46)41-30-21-23-33(24-22-30)47-32-17-8-3-9-18-32/h1-27,37H,(H,41,46)(H,42,45)(H,43,44)/b36-27-
InChIKeyFKOIHBBUOXGYKL-RLANJUCJSA-N
MW681.84 g/mol
LogP9.42
Rot. Bonds12

About N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19313063) has the molecular formula C40H31N3O4S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID19313063
Molecular FormulaC40H31N3O4S2
Molecular Weight681.84 g/mol
Exact Mass681.18
IUPAC NameN-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C40H31N3O4S2/c44-38(29-14-6-2-7-15-29)43-36(27-34-20-11-25-48-34)39(45)42-31-16-10-19-35(26-31)49-37(28-12-4-1-5-13-28)40(46)41-30-21-23-33(24-22-30)47-32-17-8-3-9-18-32/h1-27,37H,(H,41,46)(H,42,45)(H,43,44)/b36-27-
InChIKeyFKOIHBBUOXGYKL-RLANJUCJSA-N
XLogP9.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22189541
N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19313020
5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 19313065
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19313351
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307015
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314215
N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307591
N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19304005
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189493
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312803

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19313063) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is FKOIHBBUOXGYKL-RLANJUCJSA-N. The full InChI is InChI=1S/C40H31N3O4S2/c44-38(29-14-6-2-7-15-29)43-36(27-34-20-11-25-48-34)39(45)42-31-16-10-19-35(26-31)49-37(28-12-4-1-5-13-28)40(46)41-30-21-23-33(24-22-30)47-32-17-8-3-9-18-32/h1-27,37H,(H,41,46)(H,42,45)(H,43,44)/b36-27-.
What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 681.84 g/mol, XLogP of 9.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).