2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C16H13BrFNO2S — CID 155307663

IUPAC2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1c(Br)sc2c1C(=O)N(Cc1cccc(F)c1)C21COC1
InChIInChI=1S/C16H13BrFNO2S/c1-9-12-13(22-14(9)17)16(7-21-8-16)19(15(12)20)6-10-3-2-4-11(18)5-10/h2-5H,6-8H2,1H3
InChIKeyQMHIXFWVVVGYTF-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.84
Rot. Bonds2

About 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307663) has the molecular formula C16H13BrFNO2S and a molecular weight of 382.25 g/mol. Its IUPAC name is 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307663
Molecular FormulaC16H13BrFNO2S
Molecular Weight382.25 g/mol
Exact Mass380.98
IUPAC Name2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1c(Br)sc2c1C(=O)N(Cc1cccc(F)c1)C21COC1
InChIInChI=1S/C16H13BrFNO2S/c1-9-12-13(22-14(9)17)16(7-21-8-16)19(15(12)20)6-10-3-2-4-11(18)5-10/h2-5H,6-8H2,1H3
InChIKeyQMHIXFWVVVGYTF-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307663) is 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1c(Br)sc2c1C(=O)N(Cc1cccc(F)c1)C21COC1.
What is the InChIKey of 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is QMHIXFWVVVGYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2S/c1-9-12-13(22-14(9)17)16(7-21-8-16)19(15(12)20)6-10-3-2-4-11(18)5-10/h2-5H,6-8H2,1H3.
What are the key properties of 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 382.25 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-5'-[(3-fluorophenyl)methyl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).