5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide

C14H12N6O6S4 — CID 139909660

IUPAC5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide
SMILESNC(=O)c1sc(SSc2sc(C(N)=O)c(C(N)=O)c2C(N)=O)c(C(N)=O)c1C(N)=O
InChIInChI=1S/C14H12N6O6S4/c15-7(21)1-3(9(17)23)13(27-5(1)11(19)25)29-30-14-4(10(18)24)2(8(16)22)6(28-14)12(20)26/h(H2,15,21)(H2,16,22)(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26)
InChIKeyXOPHGOZIPRDZDI-UHFFFAOYSA-N
MW488.55 g/mol
LogP-0.80
Rot. Bonds9

About 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide

5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide (PubChem CID 139909660) has the molecular formula C14H12N6O6S4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide.

Molecular Properties

Compound Name5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide
PubChem CID139909660
Molecular FormulaC14H12N6O6S4
Molecular Weight488.55 g/mol
Exact Mass487.97
IUPAC Name5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide
SMILESNC(=O)c1sc(SSc2sc(C(N)=O)c(C(N)=O)c2C(N)=O)c(C(N)=O)c1C(N)=O
InChIInChI=1S/C14H12N6O6S4/c15-7(21)1-3(9(17)23)13(27-5(1)11(19)25)29-30-14-4(10(18)24)2(8(16)22)6(28-14)12(20)26/h(H2,15,21)(H2,16,22)(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26)
InChIKeyXOPHGOZIPRDZDI-UHFFFAOYSA-N
XLogP-0.80
TPSA258.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide?
The IUPAC name of 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide (CID 139909660) is 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide.
What is the SMILES notation for 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide?
The canonical SMILES for 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide is NC(=O)c1sc(SSc2sc(C(N)=O)c(C(N)=O)c2C(N)=O)c(C(N)=O)c1C(N)=O.
What is the InChIKey of 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide?
The InChIKey is XOPHGOZIPRDZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O6S4/c15-7(21)1-3(9(17)23)13(27-5(1)11(19)25)29-30-14-4(10(18)24)2(8(16)22)6(28-14)12(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 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide?
5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide has a molecular weight of 488.55 g/mol, XLogP of -0.80, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4,5-tricarbamoylthiophen-2-yl)disulfanyl]thiophene-2,3,4-tricarboxamide is sourced from PubChem (CID 139909660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).