ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C16H23ClN2O4S — CID 3416227

IUPACethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCl)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C16H23ClN2O4S/c1-5-19(6-2)15(21)13-10(4)12(16(22)23-7-3)14(24-13)18-11(20)8-9-17/h5-9H2,1-4H3,(H,18,20)
InChIKeyPVFZYYMLYPWRCZ-UHFFFAOYSA-N
MW374.89 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3416227) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3416227
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Nameethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCl)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C16H23ClN2O4S/c1-5-19(6-2)15(21)13-10(4)12(16(22)23-7-3)14(24-13)18-11(20)8-9-17/h5-9H2,1-4H3,(H,18,20)
InChIKeyPVFZYYMLYPWRCZ-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
CID 4066254
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4224886
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 3269988
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
CID 4054403
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
ethyl 2-(cyclohexylcarbamoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4681804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3416227) is ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCl)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is PVFZYYMLYPWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-5-19(6-2)15(21)13-10(4)12(16(22)23-7-3)14(24-13)18-11(20)8-9-17/h5-9H2,1-4H3,(H,18,20).
What are the key properties of ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3416227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).