ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C17H15BrFNO2S — CID 1448061

IUPACethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c2sc(C)cc2n1Cc1ccc(F)cc1
InChIInChI=1S/C17H15BrFNO2S/c1-3-22-17(21)15-14(18)16-13(8-10(2)23-16)20(15)9-11-4-6-12(19)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyCVTLYIKOQVCVMU-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.14
Rot. Bonds4

About ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1448061) has the molecular formula C17H15BrFNO2S and a molecular weight of 396.28 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1448061
Molecular FormulaC17H15BrFNO2S
Molecular Weight396.28 g/mol
Exact Mass395.00
IUPAC Nameethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c2sc(C)cc2n1Cc1ccc(F)cc1
InChIInChI=1S/C17H15BrFNO2S/c1-3-22-17(21)15-14(18)16-13(8-10(2)23-16)20(15)9-11-4-6-12(19)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyCVTLYIKOQVCVMU-UHFFFAOYSA-N
XLogP5.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 1448061) is ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1c(Br)c2sc(C)cc2n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is CVTLYIKOQVCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO2S/c1-3-22-17(21)15-14(18)16-13(8-10(2)23-16)20(15)9-11-4-6-12(19)7-5-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1448061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).