[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate

C18H20N2O4S — CID 653115

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCc1cc2c(cc(C(=O)OCC(=O)NCc3cccs3)n2C(C)C)o1
InChIInChI=1S/C18H20N2O4S/c1-11(2)20-14-7-12(3)24-16(14)8-15(20)18(22)23-10-17(21)19-9-13-5-4-6-25-13/h4-8,11H,9-10H2,1-3H3,(H,19,21)
InChIKeyQELFCISIPRBXBZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.66
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 653115) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID653115
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCc1cc2c(cc(C(=O)OCC(=O)NCc3cccs3)n2C(C)C)o1
InChIInChI=1S/C18H20N2O4S/c1-11(2)20-14-7-12(3)24-16(14)8-15(20)18(22)23-10-17(21)19-9-13-5-4-6-25-13/h4-8,11H,9-10H2,1-3H3,(H,19,21)
InChIKeyQELFCISIPRBXBZ-UHFFFAOYSA-N
XLogP3.66
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 651900
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl ester
CID 653677
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid [(furan-2-ylmethyl)-carbamoyl]-methyl ester
CID 654576
4-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 655865
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(furan-2-ylmethyl)-carbamoyl]-ethyl ester
CID 656050
4-[(4-Methoxy-phenylcarbamoyl)-methyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 1438858
2,4-Dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid [(furan-2-ylmethyl)-carbamoyl]-methyl ester
CID 3228588
2,4-Dimethyl-5-furo[3,2-b]pyrrolecarboxylic acid [3-methyl-1-oxo-1-(2-oxolanylmethylamino)butan-2-yl] ester
CID 3228603
1-methyl-N-(thien-2-ylmethyl)-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxamide
CID 3242499
methyl 2-methyl-4-{2-[methyl(phenyl)amino]-2-oxoethyl}-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 3243502
methyl 4-{1-[(2-ethoxyanilino)carbonyl]propyl}-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 16011169
4-Methyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-pentyl ester
CID 646348

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate (CID 653115) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate is Cc1cc2c(cc(C(=O)OCC(=O)NCc3cccs3)n2C(C)C)o1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is QELFCISIPRBXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11(2)20-14-7-12(3)24-16(14)8-15(20)18(22)23-10-17(21)19-9-13-5-4-6-25-13/h4-8,11H,9-10H2,1-3H3,(H,19,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methyl-4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 653115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).