5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

C13H11NO3S2 — CID 43474309

IUPAC5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccsc1/C=C/C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C13H11NO3S2/c1-8-6-7-18-9(8)2-4-11(15)14-12-5-3-10(19-12)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)/b4-2+
InChIKeyXPBPXWUCNUQCED-DUXPYHPUSA-N
MW293.37 g/mol
LogP3.47
Rot. Bonds4

About 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474309) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
PubChem CID43474309
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccsc1/C=C/C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C13H11NO3S2/c1-8-6-7-18-9(8)2-4-11(15)14-12-5-3-10(19-12)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)/b4-2+
InChIKeyXPBPXWUCNUQCED-DUXPYHPUSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474374
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474334
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003478
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-N-(3-fluoro-4-methylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9216038
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (CID 43474309) is 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is Cc1ccsc1/C=C/C(=O)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is XPBPXWUCNUQCED-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-8-6-7-18-9(8)2-4-11(15)14-12-5-3-10(19-12)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)/b4-2+.
What are the key properties of 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).