N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide

C20H15N3O4S — CID 166379494

IUPACN-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCO4)c1)c1ccco1
InChIInChI=1S/C20H15N3O4S/c24-17(14-7-3-8-26-14)21-12-5-1-4-11(10-12)16-22-18(25)15-13-6-2-9-27-20(13)28-19(15)23-16/h1,3-5,7-8,10H,2,6,9H2,(H,21,24)(H,22,23,25)
InChIKeyGAHIHBXIUCVOKR-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.82
Rot. Bonds3

About N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide

N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide (PubChem CID 166379494) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide
PubChem CID166379494
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC NameN-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCO4)c1)c1ccco1
InChIInChI=1S/C20H15N3O4S/c24-17(14-7-3-8-26-14)21-12-5-1-4-11(10-12)16-22-18(25)15-13-6-2-9-27-20(13)28-19(15)23-16/h1,3-5,7-8,10H,2,6,9H2,(H,21,24)(H,22,23,25)
InChIKeyGAHIHBXIUCVOKR-UHFFFAOYSA-N
XLogP3.82
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-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 N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide (CID 166379494) is N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide is O=C(Nc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCO4)c1)c1ccco1.
What is the InChIKey of N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide?
The InChIKey is GAHIHBXIUCVOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c24-17(14-7-3-8-26-14)21-12-5-1-4-11(10-12)16-22-18(25)15-13-6-2-9-27-20(13)28-19(15)23-16/h1,3-5,7-8,10H,2,6,9H2,(H,21,24)(H,22,23,25).
What are the key properties of N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide?
N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxo-10-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 166379494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).