4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate

C16H20ClNO5S — CID 4849876

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCCCl)c(C(=O)OCC)c1C
InChIInChI=1S/C16H20ClNO5S/c1-4-9-23-16(21)13-10(3)12(15(20)22-5-2)14(24-13)18-11(19)7-6-8-17/h4H,1,5-9H2,2-3H3,(H,18,19)
InChIKeyNGJHJNLUDPBAAC-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.53
Rot. Bonds9

About 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4849876) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID4849876
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCCCl)c(C(=O)OCC)c1C
InChIInChI=1S/C16H20ClNO5S/c1-4-9-23-16(21)13-10(3)12(15(20)22-5-2)14(24-13)18-11(19)7-6-8-17/h4H,1,5-9H2,2-3H3,(H,18,19)
InChIKeyNGJHJNLUDPBAAC-UHFFFAOYSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8014481
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9098956
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18281319

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate (CID 4849876) is 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CCCCl)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NGJHJNLUDPBAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5S/c1-4-9-23-16(21)13-10(3)12(15(20)22-5-2)14(24-13)18-11(19)7-6-8-17/h4H,1,5-9H2,2-3H3,(H,18,19).
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 373.86 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4849876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).