6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C22H19N3O2S — CID 1426881

IUPAC6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)c1
InChIInChI=1S/C22H19N3O2S/c1-12-5-2-6-13(11-12)24-21(26)20-19(23)18-17(16-9-4-10-27-16)14-7-3-8-15(14)25-22(18)28-20/h2,4-6,9-11H,3,7-8,23H2,1H3,(H,24,26)
InChIKeyAWUGPTPBQPILJT-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.19
Rot. Bonds3

About 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1426881) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1426881
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)c1
InChIInChI=1S/C22H19N3O2S/c1-12-5-2-6-13(11-12)24-21(26)20-19(23)18-17(16-9-4-10-27-16)14-7-3-8-15(14)25-22(18)28-20/h2,4-6,9-11H,3,7-8,23H2,1H3,(H,24,26)
InChIKeyAWUGPTPBQPILJT-UHFFFAOYSA-N
XLogP5.19
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1426881) is 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is Cc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)c1.
What is the InChIKey of 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is AWUGPTPBQPILJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-12-5-2-6-13(11-12)24-21(26)20-19(23)18-17(16-9-4-10-27-16)14-7-3-8-15(14)25-22(18)28-20/h2,4-6,9-11H,3,7-8,23H2,1H3,(H,24,26).
What are the key properties of 6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-8-(furan-2-yl)-N-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 5.19, 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-(3-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1426881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).