2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide

C39H34N4O5S — CID 22190669

IUPAC2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C39H34N4O5S/c1-26(37(45)42-34-15-9-8-14-33(34)36(40)44)49-32-22-18-30(19-23-32)41-39(47)35(43-38(46)29-12-6-3-7-13-29)24-27-16-20-31(21-17-27)48-25-28-10-4-2-5-11-28/h2-24,26H,25H2,1H3,(H2,40,44)(H,41,47)(H,42,45)(H,43,46)/b35-24-
InChIKeyFFFFXBJVAVPTOR-BGDIREAQSA-N
MW670.79 g/mol
LogP6.89
Rot. Bonds13

About 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide

2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (PubChem CID 22190669) has the molecular formula C39H34N4O5S and a molecular weight of 670.79 g/mol. Its IUPAC name is 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.

Molecular Properties

Compound Name2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
PubChem CID22190669
Molecular FormulaC39H34N4O5S
Molecular Weight670.79 g/mol
Exact Mass670.22
IUPAC Name2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C39H34N4O5S/c1-26(37(45)42-34-15-9-8-14-33(34)36(40)44)49-32-22-18-30(19-23-32)41-39(47)35(43-38(46)29-12-6-3-7-13-29)24-27-16-20-31(21-17-27)48-25-28-10-4-2-5-11-28/h2-24,26H,25H2,1H3,(H2,40,44)(H,41,47)(H,42,45)(H,43,46)/b35-24-
InChIKeyFFFFXBJVAVPTOR-BGDIREAQSA-N
XLogP6.89
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21384401
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715341
N-[(Z)-3-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190618
N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190619
N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715342
N-[(E)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314558
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386460
methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21386273
N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784427
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21383560
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314538

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The IUPAC name of 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (CID 22190669) is 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.
What is the SMILES notation for 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The canonical SMILES for 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The InChIKey is FFFFXBJVAVPTOR-BGDIREAQSA-N. The full InChI is InChI=1S/C39H34N4O5S/c1-26(37(45)42-34-15-9-8-14-33(34)36(40)44)49-32-22-18-30(19-23-32)41-39(47)35(43-38(46)29-12-6-3-7-13-29)24-27-16-20-31(21-17-27)48-25-28-10-4-2-5-11-28/h2-24,26H,25H2,1H3,(H2,40,44)(H,41,47)(H,42,45)(H,43,46)/b35-24-.
What are the key properties of 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide has a molecular weight of 670.79 g/mol, XLogP of 6.89, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 22190669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).