[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C21H19NO5S — CID 2121276

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19NO5S/c1-13-8-17(14(2)22(13)10-16-4-3-7-28-16)18(23)11-25-21(24)15-5-6-19-20(9-15)27-12-26-19/h3-9H,10-12H2,1-2H3
InChIKeyYHSJFVFFCXRWQL-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.98
Rot. Bonds6

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2121276) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2121276
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19NO5S/c1-13-8-17(14(2)22(13)10-16-4-3-7-28-16)18(23)11-25-21(24)15-5-6-19-20(9-15)27-12-26-19/h3-9H,10-12H2,1-2H3
InChIKeyYHSJFVFFCXRWQL-UHFFFAOYSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2121276) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is YHSJFVFFCXRWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-13-8-17(14(2)22(13)10-16-4-3-7-28-16)18(23)11-25-21(24)15-5-6-19-20(9-15)27-12-26-19/h3-9H,10-12H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2121276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).