2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H22N2O5S — CID 8508665

IUPAC2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NCc2cccs2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H22N2O5S/c1-10(2)25-17(22)15-11(3)16(20-12(15)4)18(23)24-9-14(21)19-8-13-6-5-7-26-13/h5-7,10,20H,8-9H2,1-4H3,(H,19,21)
InChIKeyRENFXYRUEXWFKB-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.73
Rot. Bonds7

About 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8508665) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8508665
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NCc2cccs2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H22N2O5S/c1-10(2)25-17(22)15-11(3)16(20-12(15)4)18(23)24-9-14(21)19-8-13-6-5-7-26-13/h5-7,10,20H,8-9H2,1-4H3,(H,19,21)
InChIKeyRENFXYRUEXWFKB-UHFFFAOYSA-N
XLogP2.73
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

propan-2-yl 5-[ethyl(thiophen-2-ylmethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32582552
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2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
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2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
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4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499455
2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8508665) is 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1[nH]c(C(=O)OCC(=O)NCc2cccs2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RENFXYRUEXWFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10(2)25-17(22)15-11(3)16(20-12(15)4)18(23)24-9-14(21)19-8-13-6-5-7-26-13/h5-7,10,20H,8-9H2,1-4H3,(H,19,21).
What are the key properties of 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8508665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).