1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone

C21H13F3N2O3S — CID 3478406

IUPAC1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone
SMILESNc1c(C(=O)C(F)(F)F)sc2nc3c(c(-c4ccco4)c12)CCC3=Cc1ccco1
InChIInChI=1S/C21H13F3N2O3S/c22-21(23,24)19(27)18-16(25)15-14(13-4-2-8-29-13)12-6-5-10(9-11-3-1-7-28-11)17(12)26-20(15)30-18/h1-4,7-9H,5-6,25H2
InChIKeyXCMXDUDFNOQQPV-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.96
Rot. Bonds3

About 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone

1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone (PubChem CID 3478406) has the molecular formula C21H13F3N2O3S and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone
PubChem CID3478406
Molecular FormulaC21H13F3N2O3S
Molecular Weight430.41 g/mol
Exact Mass430.06
IUPAC Name1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone
SMILESNc1c(C(=O)C(F)(F)F)sc2nc3c(c(-c4ccco4)c12)CCC3=Cc1ccco1
InChIInChI=1S/C21H13F3N2O3S/c22-21(23,24)19(27)18-16(25)15-14(13-4-2-8-29-13)12-6-5-10(9-11-3-1-7-28-11)17(12)26-20(15)30-18/h1-4,7-9H,5-6,25H2
InChIKeyXCMXDUDFNOQQPV-UHFFFAOYSA-N
XLogP5.96
TPSA82.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone (CID 3478406) is 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone is Nc1c(C(=O)C(F)(F)F)sc2nc3c(c(-c4ccco4)c12)CCC3=Cc1ccco1.
What is the InChIKey of 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is XCMXDUDFNOQQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3S/c22-21(23,24)19(27)18-16(25)15-14(13-4-2-8-29-13)12-6-5-10(9-11-3-1-7-28-11)17(12)26-20(15)30-18/h1-4,7-9H,5-6,25H2.
What are the key properties of 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone?
1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 430.41 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3478406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).