(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

C25H23N3O4S — CID 6311834

IUPAC(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)NCC2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1
InChIInChI=1S/C25H23N3O4S/c26-21-20-19(18-6-3-11-32-18)17-8-7-14(12-15-4-1-9-30-15)22(17)28-25(20)33-23(21)24(29)27-13-16-5-2-10-31-16/h1,3-4,6,9,11-12,16H,2,5,7-8,10,13,26H2,(H,27,29)/b14-12+
InChIKeyRLYGJKUXWYDHLJ-WYMLVPIESA-N
MW461.54 g/mol
LogP5.13
Rot. Bonds5

About (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 6311834) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID6311834
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)NCC2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1
InChIInChI=1S/C25H23N3O4S/c26-21-20-19(18-6-3-11-32-18)17-8-7-14(12-15-4-1-9-30-15)22(17)28-25(20)33-23(21)24(29)27-13-16-5-2-10-31-16/h1,3-4,6,9,11-12,16H,2,5,7-8,10,13,26H2,(H,27,29)/b14-12+
InChIKeyRLYGJKUXWYDHLJ-WYMLVPIESA-N
XLogP5.13
TPSA103.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (CID 6311834) is (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)NCC2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1.
What is the InChIKey of (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is RLYGJKUXWYDHLJ-WYMLVPIESA-N. The full InChI is InChI=1S/C25H23N3O4S/c26-21-20-19(18-6-3-11-32-18)17-8-7-14(12-15-4-1-9-30-15)22(17)28-25(20)33-23(21)24(29)27-13-16-5-2-10-31-16/h1,3-4,6,9,11-12,16H,2,5,7-8,10,13,26H2,(H,27,29)/b14-12+.
What are the key properties of (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
(12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-6-amino-8-(furan-2-yl)-12-(furan-2-ylmethylidene)-N-(oxolan-2-ylmethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 6311834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).