ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate

C16H17NO5S — CID 2414685

IUPACethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccs1
InChIInChI=1S/C16H17NO5S/c1-4-21-16(20)14-10(3)17-9(2)13(14)11(18)8-22-15(19)12-6-5-7-23-12/h5-7,17H,4,8H2,1-3H3
InChIKeyXUDZJBKFMRRPKU-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2414685) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2414685
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Nameethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccs1
InChIInChI=1S/C16H17NO5S/c1-4-21-16(20)14-10(3)17-9(2)13(14)11(18)8-22-15(19)12-6-5-7-23-12/h5-7,17H,4,8H2,1-3H3
InChIKeyXUDZJBKFMRRPKU-UHFFFAOYSA-N
XLogP2.91
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate (CID 2414685) is ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccs1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XUDZJBKFMRRPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-4-21-16(20)14-10(3)17-9(2)13(14)11(18)8-22-15(19)12-6-5-7-23-12/h5-7,17H,4,8H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(thiophene-2-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2414685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).