4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide

C31H28N4O4S2 — CID 19312139

IUPAC4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C31H28N4O4S2/c1-2-27(31(39)33-23-13-11-21(12-14-23)28(32)36)41-25-10-6-9-24(18-25)34-30(38)26(17-20-15-16-40-19-20)35-29(37)22-7-4-3-5-8-22/h3-19,27H,2H2,1H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,37)/b26-17-
InChIKeyLQOXPUGBNVHERR-ONUIUJJFSA-N
MW584.72 g/mol
LogP5.77
Rot. Bonds11

About 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide

4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide (PubChem CID 19312139) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
PubChem CID19312139
Molecular FormulaC31H28N4O4S2
Molecular Weight584.72 g/mol
Exact Mass584.16
IUPAC Name4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C31H28N4O4S2/c1-2-27(31(39)33-23-13-11-21(12-14-23)28(32)36)41-25-10-6-9-24(18-25)34-30(38)26(17-20-15-16-40-19-20)35-29(37)22-7-4-3-5-8-22/h3-19,27H,2H2,1H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,37)/b26-17-
InChIKeyLQOXPUGBNVHERR-ONUIUJJFSA-N
XLogP5.77
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312091
N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312119
N-[(Z)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312134
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304883
N-[(Z)-3-[3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311982
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304927
N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19053155
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312177
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313848
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308679
N-[(Z)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19053132

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
The IUPAC name of 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide (CID 19312139) is 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide.
What is the SMILES notation for 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
The canonical SMILES for 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
The InChIKey is LQOXPUGBNVHERR-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c1-2-27(31(39)33-23-13-11-21(12-14-23)28(32)36)41-25-10-6-9-24(18-25)34-30(38)26(17-20-15-16-40-19-20)35-29(37)22-7-4-3-5-8-22/h3-19,27H,2H2,1H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,37)/b26-17-.
What are the key properties of 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide has a molecular weight of 584.72 g/mol, XLogP of 5.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide is sourced from PubChem (CID 19312139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).