ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

C15H21ClN2O4S — CID 17062152

IUPACethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)CCl)c(C(=O)OCC)c1C
InChIInChI=1S/C15H21ClN2O4S/c1-4-6-7-17-13(20)12-9(3)11(15(21)22-5-2)14(23-12)18-10(19)8-16/h4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyVHQDLBMCHOXBTA-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.94
Rot. Bonds8

About ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17062152) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17062152
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Nameethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)CCl)c(C(=O)OCC)c1C
InChIInChI=1S/C15H21ClN2O4S/c1-4-6-7-17-13(20)12-9(3)11(15(21)22-5-2)14(23-12)18-10(19)8-16/h4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyVHQDLBMCHOXBTA-UHFFFAOYSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064991
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062248
ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062590
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061595
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate (CID 17062152) is ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate is CCCCNC(=O)c1sc(NC(=O)CCl)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VHQDLBMCHOXBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-4-6-7-17-13(20)12-9(3)11(15(21)22-5-2)14(23-12)18-10(19)8-16/h4-8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 360.86 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17062152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).