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

C18H19NO3S — CID 54613702

IUPACethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2c(n1Cc1ccccc1)CSCC2=O
InChIInChI=1S/C18H19NO3S/c1-3-22-18(21)17-12(2)16-14(10-23-11-15(16)20)19(17)9-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyOMAXOSOXZMIKSG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.45
Rot. Bonds4

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

ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate (PubChem CID 54613702) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
PubChem CID54613702
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Nameethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2c(n1Cc1ccccc1)CSCC2=O
InChIInChI=1S/C18H19NO3S/c1-3-22-18(21)17-12(2)16-14(10-23-11-15(16)20)19(17)9-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyOMAXOSOXZMIKSG-UHFFFAOYSA-N
XLogP3.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,3-dimethyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
CID 54613701
ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate
CID 54613699
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
CID 101030468
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
CID 10995576
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate (CID 54613702) is ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c2c(n1Cc1ccccc1)CSCC2=O.
What is the InChIKey of ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
The InChIKey is OMAXOSOXZMIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-22-18(21)17-12(2)16-14(10-23-11-15(16)20)19(17)9-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate?
ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate is sourced from PubChem (CID 54613702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).