[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

C16H19BrN2O2S — CID 46040268

IUPAC[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESCC(C)=CCn1c(C(=O)N2CCOCC2)cc2scc(Br)c21
InChIInChI=1S/C16H19BrN2O2S/c1-11(2)3-4-19-13(9-14-15(19)12(17)10-22-14)16(20)18-5-7-21-8-6-18/h3,9-10H,4-8H2,1-2H3
InChIKeyCSVAOSNVAZOIGM-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.90
Rot. Bonds3

About [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (PubChem CID 46040268) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
PubChem CID46040268
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Name[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESCC(C)=CCn1c(C(=O)N2CCOCC2)cc2scc(Br)c21
InChIInChI=1S/C16H19BrN2O2S/c1-11(2)3-4-19-13(9-14-15(19)12(17)10-22-14)16(20)18-5-7-21-8-6-18/h3,9-10H,4-8H2,1-2H3
InChIKeyCSVAOSNVAZOIGM-UHFFFAOYSA-N
XLogP3.90
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (CID 46040268) is [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is CC(C)=CCn1c(C(=O)N2CCOCC2)cc2scc(Br)c21.
What is the InChIKey of [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is CSVAOSNVAZOIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-11(2)3-4-19-13(9-14-15(19)12(17)10-22-14)16(20)18-5-7-21-8-6-18/h3,9-10H,4-8H2,1-2H3.
What are the key properties of [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 383.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46040268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).