methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate

C14H13NO3S2 — CID 43013639

IUPACmethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1sccc1C
InChIInChI=1S/C14H13NO3S2/c1-9-5-7-19-11(9)3-4-12(16)15-10-6-8-20-13(10)14(17)18-2/h3-8H,1-2H3,(H,15,16)/b4-3+
InChIKeyFIVRMWPCXQPALE-ONEGZZNKSA-N
MW307.40 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 43013639) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID43013639
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Namemethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1sccc1C
InChIInChI=1S/C14H13NO3S2/c1-9-5-7-19-11(9)3-4-12(16)15-10-6-8-20-13(10)14(17)18-2/h3-8H,1-2H3,(H,15,16)/b4-3+
InChIKeyFIVRMWPCXQPALE-ONEGZZNKSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43408056
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 27805275
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 36670448
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
N-(4-methoxyphenyl)-4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzamide
CID 9415618
methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 70427218
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 43013639) is methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1sccc1C.
What is the InChIKey of methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is FIVRMWPCXQPALE-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-9-5-7-19-11(9)3-4-12(16)15-10-6-8-20-13(10)14(17)18-2/h3-8H,1-2H3,(H,15,16)/b4-3+.
What are the key properties of methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43013639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).