[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate

C18H23N3O6S2 — CID 43035925

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCn1cc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1
InChIInChI=1S/C18H23N3O6S2/c1-18(2,3)17(24)20-8-11-5-6-15(28-11)14(22)10-27-16(23)13-7-12(9-21(13)4)29(19,25)26/h5-7,9H,8,10H2,1-4H3,(H,20,24)(H2,19,25,26)
InChIKeyJYOOTQIUEQWTGF-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.44
Rot. Bonds7

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 43035925) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
PubChem CID43035925
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCn1cc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1
InChIInChI=1S/C18H23N3O6S2/c1-18(2,3)17(24)20-8-11-5-6-15(28-11)14(22)10-27-16(23)13-7-12(9-21(13)4)29(19,25)26/h5-7,9H,8,10H2,1-4H3,(H,20,24)(H2,19,25,26)
InChIKeyJYOOTQIUEQWTGF-UHFFFAOYSA-N
XLogP1.44
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 43028543
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 30989456
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 8588200
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8535518
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 30989324
N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035923
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174268
N-(2,2-dimethylpropyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 61381311
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 42925799
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate (CID 43035925) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate is Cn1cc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is JYOOTQIUEQWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-18(2,3)17(24)20-8-11-5-6-15(28-11)14(22)10-27-16(23)13-7-12(9-21(13)4)29(19,25)26/h5-7,9H,8,10H2,1-4H3,(H,20,24)(H2,19,25,26).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 43035925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).