[3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate

C16H10N6O2S2 — CID 68732108

IUPAC[3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1c(N)nc2sc(OC(N)=O)c(N)c2c1-c1nc2ccccc2s1
InChIInChI=1S/C16H10N6O2S2/c17-5-6-9(13-21-7-3-1-2-4-8(7)25-13)10-11(18)15(24-16(20)23)26-14(10)22-12(6)19/h1-4H,18H2,(H2,19,22)(H2,20,23)
InChIKeyGJJAPOKEHMSXCY-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.07
Rot. Bonds2

About [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate

[3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 68732108) has the molecular formula C16H10N6O2S2 and a molecular weight of 382.43 g/mol. Its IUPAC name is [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID68732108
Molecular FormulaC16H10N6O2S2
Molecular Weight382.43 g/mol
Exact Mass382.03
IUPAC Name[3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1c(N)nc2sc(OC(N)=O)c(N)c2c1-c1nc2ccccc2s1
InChIInChI=1S/C16H10N6O2S2/c17-5-6-9(13-21-7-3-1-2-4-8(7)25-13)10-11(18)15(24-16(20)23)26-14(10)22-12(6)19/h1-4H,18H2,(H2,19,22)(H2,20,23)
InChIKeyGJJAPOKEHMSXCY-UHFFFAOYSA-N
XLogP3.07
TPSA153.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate (CID 68732108) is [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate is N#Cc1c(N)nc2sc(OC(N)=O)c(N)c2c1-c1nc2ccccc2s1.
What is the InChIKey of [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is GJJAPOKEHMSXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2S2/c17-5-6-9(13-21-7-3-1-2-4-8(7)25-13)10-11(18)15(24-16(20)23)26-14(10)22-12(6)19/h1-4H,18H2,(H2,19,22)(H2,20,23).
What are the key properties of [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate?
[3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 382.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diamino-4-(1,3-benzothiazol-2-yl)-5-cyanothieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 68732108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).