ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate

C13H21NO5S2 — CID 63287811

IUPACethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)CCCOC)sc(C)c1C
InChIInChI=1S/C13H21NO5S2/c1-5-19-13(15)11-9(2)10(3)20-12(11)14-21(16,17)8-6-7-18-4/h14H,5-8H2,1-4H3
InChIKeyRDSBGWCMILUWJD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.32
Rot. Bonds8

About ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 63287811) has the molecular formula C13H21NO5S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID63287811
Molecular FormulaC13H21NO5S2
Molecular Weight335.45 g/mol
Exact Mass335.09
IUPAC Nameethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)CCCOC)sc(C)c1C
InChIInChI=1S/C13H21NO5S2/c1-5-19-13(15)11-9(2)10(3)20-12(11)14-21(16,17)8-6-7-18-4/h14H,5-8H2,1-4H3
InChIKeyRDSBGWCMILUWJD-UHFFFAOYSA-N
XLogP2.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(difluoromethylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43624158
ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81088303
ethyl 4,5-dimethyl-2-(2-methylpropylsulfamoylamino)thiophene-3-carboxylate
CID 114816277
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate
CID 43624159
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 63287811) is ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)CCCOC)sc(C)c1C.
What is the InChIKey of ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is RDSBGWCMILUWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S2/c1-5-19-13(15)11-9(2)10(3)20-12(11)14-21(16,17)8-6-7-18-4/h14H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 63287811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).