dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate

C18H17NO5S — CID 26695298

IUPACdimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2sccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C18H17NO5S/c1-11-6-7-25-15(11)4-5-16(20)19-14-9-12(17(21)23-2)8-13(10-14)18(22)24-3/h4-10H,1-3H3,(H,19,20)/b5-4+
InChIKeyUWGFWVIQEZMCMS-SNAWJCMRSA-N
MW359.40 g/mol
LogP3.28
Rot. Bonds5

About dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 26695298) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
PubChem CID26695298
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Namedimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2sccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C18H17NO5S/c1-11-6-7-25-15(11)4-5-16(20)19-14-9-12(17(21)23-2)8-13(10-14)18(22)24-3/h4-10H,1-3H3,(H,19,20)/b5-4+
InChIKeyUWGFWVIQEZMCMS-SNAWJCMRSA-N
XLogP3.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 9228303
methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
N-(4-methoxyphenyl)-4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzamide
CID 9415618
(E)-N-(3-fluoro-4-methylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9216038
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003478
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate (CID 26695298) is dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)/C=C/c2sccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is UWGFWVIQEZMCMS-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-11-6-7-25-15(11)4-5-16(20)19-14-9-12(17(21)23-2)8-13(10-14)18(22)24-3/h4-10H,1-3H3,(H,19,20)/b5-4+.
What are the key properties of dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 359.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26695298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).