[3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate

C15H11N7O2S2 — CID 68730976

IUPAC[3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1c(N)nc2sc(OC(N)=O)c(N)c2c1C1=CC2=CNSN2C=C1
InChIInChI=1S/C15H11N7O2S2/c16-4-8-9(6-1-2-22-7(3-6)5-20-26-22)10-11(17)14(24-15(19)23)25-13(10)21-12(8)18/h1-3,5,20H,17H2,(H2,18,21)(H2,19,23)
InChIKeyMLSCOBPFXQWDHR-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.01
Rot. Bonds2

About [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate

[3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 68730976) has the molecular formula C15H11N7O2S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID68730976
Molecular FormulaC15H11N7O2S2
Molecular Weight385.43 g/mol
Exact Mass385.04
IUPAC Name[3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1c(N)nc2sc(OC(N)=O)c(N)c2c1C1=CC2=CNSN2C=C1
InChIInChI=1S/C15H11N7O2S2/c16-4-8-9(6-1-2-22-7(3-6)5-20-26-22)10-11(17)14(24-15(19)23)25-13(10)21-12(8)18/h1-3,5,20H,17H2,(H2,18,21)(H2,19,23)
InChIKeyMLSCOBPFXQWDHR-UHFFFAOYSA-N
XLogP2.01
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate (CID 68730976) is [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate is N#Cc1c(N)nc2sc(OC(N)=O)c(N)c2c1C1=CC2=CNSN2C=C1.
What is the InChIKey of [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is MLSCOBPFXQWDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O2S2/c16-4-8-9(6-1-2-22-7(3-6)5-20-26-22)10-11(17)14(24-15(19)23)25-13(10)21-12(8)18/h1-3,5,20H,17H2,(H2,18,21)(H2,19,23).
What are the key properties of [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
[3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 385.43 g/mol, XLogP of 2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diamino-5-cyano-4-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 68730976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).