4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C18H17N3O4S — CID 91033245

IUPAC4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)C=CC(=O)O
InChIInChI=1S/C18H17N3O4S/c1-2-21(11-19)18(25)14(20-16(22)7-8-17(23)24)9-12-10-26-15-6-4-3-5-13(12)15/h3-8,10,14H,2,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyOFBNGHDJIUCPHI-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.90
Rot. Bonds7

About 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 91033245) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID91033245
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)C=CC(=O)O
InChIInChI=1S/C18H17N3O4S/c1-2-21(11-19)18(25)14(20-16(22)7-8-17(23)24)9-12-10-26-15-6-4-3-5-13(12)15/h3-8,10,14H,2,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyOFBNGHDJIUCPHI-UHFFFAOYSA-N
XLogP1.90
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
CID 87927162
N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
CID 87927870
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide
CID 87927695
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-3-thiophen-3-ylprop-2-enamide
CID 171136942
2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 91033245) is 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OFBNGHDJIUCPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-2-21(11-19)18(25)14(20-16(22)7-8-17(23)24)9-12-10-26-15-6-4-3-5-13(12)15/h3-8,10,14H,2,9H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 371.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 91033245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).