6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

C23H21N3O2S — CID 1388006

IUPAC6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3
InChIInChI=1S/C23H21N3O2S/c24-20-19-18(17-12-7-13-28-17)15-10-5-2-6-11-16(15)26-23(19)29-21(20)22(27)25-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11,24H2,(H,25,27)
InChIKeyWLYUMERUIIJNTN-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.66
Rot. Bonds3

About 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1388006) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1388006
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3
InChIInChI=1S/C23H21N3O2S/c24-20-19-18(17-12-7-13-28-17)15-10-5-2-6-11-16(15)26-23(19)29-21(20)22(27)25-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11,24H2,(H,25,27)
InChIKeyWLYUMERUIIJNTN-UHFFFAOYSA-N
XLogP5.66
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1388006) is 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCCCC3.
What is the InChIKey of 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is WLYUMERUIIJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c24-20-19-18(17-12-7-13-28-17)15-10-5-2-6-11-16(15)26-23(19)29-21(20)22(27)25-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11,24H2,(H,25,27).
What are the key properties of 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(furan-2-yl)-N-phenyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1388006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).