methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate

C13H17NO3S — CID 113220579

IUPACmethyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=C(C)C)sc(C)c1C
InChIInChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17-5)8(3)9(4)18-12/h6H,1-5H3,(H,14,15)
InChIKeyQMALRQBWSUDNIA-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.06
Rot. Bonds3

About methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate

methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate (PubChem CID 113220579) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
PubChem CID113220579
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=C(C)C)sc(C)c1C
InChIInChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17-5)8(3)9(4)18-12/h6H,1-5H3,(H,14,15)
InChIKeyQMALRQBWSUDNIA-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
CID 4155191
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-[(2-bromo-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 43167906
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 75401720
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 115426626
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
methyl 2-[(1-aminocyclobutanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81173155

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate (CID 113220579) is methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C=C(C)C)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
The InChIKey is QMALRQBWSUDNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17-5)8(3)9(4)18-12/h6H,1-5H3,(H,14,15).
What are the key properties of methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 113220579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).