ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate

C13H16N2O4S2 — CID 43624159

IUPACethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2cc[nH]c2)sc(C)c1C
InChIInChI=1S/C13H16N2O4S2/c1-4-19-13(16)11-8(2)9(3)20-12(11)15-21(17,18)10-5-6-14-7-10/h5-7,14-15H,4H2,1-3H3
InChIKeySXTWFRAHKHHGJM-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate (PubChem CID 43624159) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate
PubChem CID43624159
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Nameethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2cc[nH]c2)sc(C)c1C
InChIInChI=1S/C13H16N2O4S2/c1-4-19-13(16)11-8(2)9(3)20-12(11)15-21(17,18)10-5-6-14-7-10/h5-7,14-15H,4H2,1-3H3
InChIKeySXTWFRAHKHHGJM-UHFFFAOYSA-N
XLogP2.67
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
ethyl 2-(difluoromethylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43624158
ethyl 4,5-dimethyl-2-(2-methylpropylsulfamoylamino)thiophene-3-carboxylate
CID 114816277
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 2-(3-methoxypropylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 63287811
ethyl 4,5-dimethyl-2-(1H-pyrrole-2-carbonylamino)thiophene-3-carboxylate
CID 43406883
propyl 4-(1H-pyrrol-3-ylsulfonylamino)benzoate
CID 43624126
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 126063687

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate (CID 43624159) is ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2cc[nH]c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate?
The InChIKey is SXTWFRAHKHHGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-4-19-13(16)11-8(2)9(3)20-12(11)15-21(17,18)10-5-6-14-7-10/h5-7,14-15H,4H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 43624159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).