tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate

C18H19NO2S — CID 10638934

IUPACtert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2ccccc2)c2sccc21
InChIInChI=1S/C18H19NO2S/c1-18(2,3)21-17(20)19-12-14(16-15(19)9-10-22-16)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3
InChIKeyARWZZXITDVAZIA-UHFFFAOYSA-N
MW313.42 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate

tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate (PubChem CID 10638934) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate
PubChem CID10638934
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Nametert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2ccccc2)c2sccc21
InChIInChI=1S/C18H19NO2S/c1-18(2,3)21-17(20)19-12-14(16-15(19)9-10-22-16)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3
InChIKeyARWZZXITDVAZIA-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate (CID 10638934) is tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)n1cc(Cc2ccccc2)c2sccc21.
What is the InChIKey of tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate?
The InChIKey is ARWZZXITDVAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-18(2,3)21-17(20)19-12-14(16-15(19)9-10-22-16)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3.
What are the key properties of tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate?
tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-benzylthieno[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 10638934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).