4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide

C14H12N6O8S2 — CID 139909869

IUPAC4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide
SMILESNC(=O)c1oc(C(N)=O)c(C(N)=O)c1SSc1c(C(N)=O)oc(C(N)=O)c1C(N)=O
InChIInChI=1S/C14H12N6O8S2/c15-9(21)1-3(11(17)23)27-5(13(19)25)7(1)29-30-8-2(10(16)22)4(12(18)24)28-6(8)14(20)26/h(H2,15,21)(H2,16,22)(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26)
InChIKeyBMTHLISOUVPNOQ-UHFFFAOYSA-N
MW456.42 g/mol
LogP-1.73
Rot. Bonds9

About 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide

4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide (PubChem CID 139909869) has the molecular formula C14H12N6O8S2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide.

Molecular Properties

Compound Name4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide
PubChem CID139909869
Molecular FormulaC14H12N6O8S2
Molecular Weight456.42 g/mol
Exact Mass456.02
IUPAC Name4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide
SMILESNC(=O)c1oc(C(N)=O)c(C(N)=O)c1SSc1c(C(N)=O)oc(C(N)=O)c1C(N)=O
InChIInChI=1S/C14H12N6O8S2/c15-9(21)1-3(11(17)23)27-5(13(19)25)7(1)29-30-8-2(10(16)22)4(12(18)24)28-6(8)14(20)26/h(H2,15,21)(H2,16,22)(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26)
InChIKeyBMTHLISOUVPNOQ-UHFFFAOYSA-N
XLogP-1.73
TPSA284.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide 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 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide?
The IUPAC name of 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide (CID 139909869) is 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide.
What is the SMILES notation for 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide?
The canonical SMILES for 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide is NC(=O)c1oc(C(N)=O)c(C(N)=O)c1SSc1c(C(N)=O)oc(C(N)=O)c1C(N)=O.
What is the InChIKey of 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide?
The InChIKey is BMTHLISOUVPNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O8S2/c15-9(21)1-3(11(17)23)27-5(13(19)25)7(1)29-30-8-2(10(16)22)4(12(18)24)28-6(8)14(20)26/h(H2,15,21)(H2,16,22)(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26).
What are the key properties of 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide?
4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide has a molecular weight of 456.42 g/mol, XLogP of -1.73, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-tricarbamoylfuran-3-yl)disulfanyl]furan-2,3,5-tricarboxamide is sourced from PubChem (CID 139909869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).