ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate

C12H15NO3S — CID 54613701

IUPACethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2c(n1C)CSCC2=O
InChIInChI=1S/C12H15NO3S/c1-4-16-12(15)11-7(2)10-8(13(11)3)5-17-6-9(10)14/h4-6H2,1-3H3
InChIKeyNOXJLTCTYVTNEJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.94
Rot. Bonds2

About ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate

ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate (PubChem CID 54613701) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
PubChem CID54613701
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Nameethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2c(n1C)CSCC2=O
InChIInChI=1S/C12H15NO3S/c1-4-16-12(15)11-7(2)10-8(13(11)3)5-17-6-9(10)14/h4-6H2,1-3H3
InChIKeyNOXJLTCTYVTNEJ-UHFFFAOYSA-N
XLogP1.94
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate (CID 54613701) is ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c2c(n1C)CSCC2=O.
What is the InChIKey of ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
The InChIKey is NOXJLTCTYVTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-4-16-12(15)11-7(2)10-8(13(11)3)5-17-6-9(10)14/h4-6H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate has a molecular weight of 253.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate is sourced from PubChem (CID 54613701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).