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

C18H14N6O2S — CID 68746556

IUPAC[3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCn1c(-c2c(C#N)c(N)nc3sc(OC(N)=O)c(N)c23)cc2ccccc21
InChIInChI=1S/C18H14N6O2S/c1-24-10-5-3-2-4-8(10)6-11(24)12-9(7-19)15(21)23-16-13(12)14(20)17(27-16)26-18(22)25/h2-6H,20H2,1H3,(H2,21,23)(H2,22,25)
InChIKeyXQRZVVYKMRGCKA-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.95
Rot. Bonds2

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

[3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 68746556) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID68746556
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name[3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCn1c(-c2c(C#N)c(N)nc3sc(OC(N)=O)c(N)c23)cc2ccccc21
InChIInChI=1S/C18H14N6O2S/c1-24-10-5-3-2-4-8(10)6-11(24)12-9(7-19)15(21)23-16-13(12)14(20)17(27-16)26-18(22)25/h2-6H,20H2,1H3,(H2,21,23)(H2,22,25)
InChIKeyXQRZVVYKMRGCKA-UHFFFAOYSA-N
XLogP2.95
TPSA145.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate (CID 68746556) is [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate is Cn1c(-c2c(C#N)c(N)nc3sc(OC(N)=O)c(N)c23)cc2ccccc21.
What is the InChIKey of [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is XQRZVVYKMRGCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-24-10-5-3-2-4-8(10)6-11(24)12-9(7-19)15(21)23-16-13(12)14(20)17(27-16)26-18(22)25/h2-6H,20H2,1H3,(H2,21,23)(H2,22,25).
What are the key properties of [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
[3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 378.42 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 68746556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).