methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate

C14H19NO5S — CID 11702382

IUPACmethyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate
SMILESCCNc1sc(C(=O)CC(=O)OCC)c(C)c1C(=O)OC
InChIInChI=1S/C14H19NO5S/c1-5-15-13-11(14(18)19-4)8(3)12(21-13)9(16)7-10(17)20-6-2/h15H,5-7H2,1-4H3
InChIKeyHRVJZRXXEBXUOW-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.41
Rot. Bonds7

About methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate

methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate (PubChem CID 11702382) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate
PubChem CID11702382
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate
SMILESCCNc1sc(C(=O)CC(=O)OCC)c(C)c1C(=O)OC
InChIInChI=1S/C14H19NO5S/c1-5-15-13-11(14(18)19-4)8(3)12(21-13)9(16)7-10(17)20-6-2/h15H,5-7H2,1-4H3
InChIKeyHRVJZRXXEBXUOW-UHFFFAOYSA-N
XLogP2.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 82316826
methyl 4-(3-aminopropyl)-5-benzoyl-2-(ethylamino)thiophene-3-carboxylate
CID 132513749
ethyl 3-(5-bromo-3-ethylthiophen-2-yl)-3-oxopropanoate
CID 70943327
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-amino-2-(ethylamino)-5-propanoylthiophene-3-carboxamide
CID 103424451
2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19510937

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate (CID 11702382) is methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate is CCNc1sc(C(=O)CC(=O)OCC)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is HRVJZRXXEBXUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-5-15-13-11(14(18)19-4)8(3)12(21-13)9(16)7-10(17)20-6-2/h15H,5-7H2,1-4H3.
What are the key properties of methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate?
methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 11702382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).