ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate

C12H18ClNO4S2 — CID 79585352

IUPACethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H18ClNO4S2/c1-4-18-12(15)10-5-9(3)19-11(10)14-20(16,17)7-8(2)6-13/h5,8,14H,4,6-7H2,1-3H3
InChIKeyHXWAJMWZEFSTEM-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.85
Rot. Bonds7

About ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate

ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate (PubChem CID 79585352) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
PubChem CID79585352
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Nameethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H18ClNO4S2/c1-4-18-12(15)10-5-9(3)19-11(10)14-20(16,17)7-8(2)6-13/h5,8,14H,4,6-7H2,1-3H3
InChIKeyHXWAJMWZEFSTEM-UHFFFAOYSA-N
XLogP2.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.85
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 5-methyl-2-(2-propan-2-yloxyethylsulfonylamino)thiophene-3-carboxylate
CID 79592877
ethyl 2-[(3-methoxy-3-oxopropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 63617191
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
CID 63618726
ethyl 2-(ethoxycarbonylsulfamoylamino)-5-methylthiophene-3-carboxylate
CID 114465520
ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate
CID 43654266
3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid
CID 82310398
ethyl 2-[(3-bromothiophen-2-yl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 63617527
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616688
ethyl 5-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]thiophene-3-carboxylate
CID 104710371
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate (CID 79585352) is ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NS(=O)(=O)CC(C)CCl.
What is the InChIKey of ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is HXWAJMWZEFSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-4-18-12(15)10-5-9(3)19-11(10)14-20(16,17)7-8(2)6-13/h5,8,14H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 339.87 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 79585352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).