N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C31H28N4O4S2 — CID 139228872

IUPACN-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C31H28N4O4S2/c36-28(22-10-3-1-4-11-22)34-26(20-24-14-7-18-40-24)30(38)32-16-9-17-33-31(39)27(21-25-15-8-19-41-25)35-29(37)23-12-5-2-6-13-23/h1-8,10-15,18-21H,9,16-17H2,(H,32,38)(H,33,39)(H,34,36)(H,35,37)/b26-20+,27-21+
InChIKeyLAXWGUXLGXKWGX-CRYYDKFDSA-N
MW584.72 g/mol
LogP4.67
Rot. Bonds12

About N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 139228872) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID139228872
Molecular FormulaC31H28N4O4S2
Molecular Weight584.72 g/mol
Exact Mass584.16
IUPAC NameN-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C31H28N4O4S2/c36-28(22-10-3-1-4-11-22)34-26(20-24-14-7-18-40-24)30(38)32-16-9-17-33-31(39)27(21-25-15-8-19-41-25)35-29(37)23-12-5-2-6-13-23/h1-8,10-15,18-21H,9,16-17H2,(H,32,38)(H,33,39)(H,34,36)(H,35,37)/b26-20+,27-21+
InChIKeyLAXWGUXLGXKWGX-CRYYDKFDSA-N
XLogP4.67
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100774588
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CID 100732551
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
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CID 783464
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
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CID 133218688
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 139228872) is N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NCCCNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is LAXWGUXLGXKWGX-CRYYDKFDSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c36-28(22-10-3-1-4-11-22)34-26(20-24-14-7-18-40-24)30(38)32-16-9-17-33-31(39)27(21-25-15-8-19-41-25)35-29(37)23-12-5-2-6-13-23/h1-8,10-15,18-21H,9,16-17H2,(H,32,38)(H,33,39)(H,34,36)(H,35,37)/b26-20+,27-21+.
What are the key properties of N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 584.72 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 139228872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).