[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate

C26H26N6O3S — CID 71133847

IUPAC[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1c(N2CCC(N3CCCC3)CC2)nc2sc(OC(N)=O)c(N)c2c1-c1cc2ccccc2o1
InChIInChI=1S/C26H26N6O3S/c27-14-17-20(19-13-15-5-1-2-6-18(15)34-19)21-22(28)25(35-26(29)33)36-24(21)30-23(17)32-11-7-16(8-12-32)31-9-3-4-10-31/h1-2,5-6,13,16H,3-4,7-12,28H2,(H2,29,33)
InChIKeyCWBLPFNPJOVKRL-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.69
Rot. Bonds4

About [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate

[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 71133847) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID71133847
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1c(N2CCC(N3CCCC3)CC2)nc2sc(OC(N)=O)c(N)c2c1-c1cc2ccccc2o1
InChIInChI=1S/C26H26N6O3S/c27-14-17-20(19-13-15-5-1-2-6-18(15)34-19)21-22(28)25(35-26(29)33)36-24(21)30-23(17)32-11-7-16(8-12-32)31-9-3-4-10-31/h1-2,5-6,13,16H,3-4,7-12,28H2,(H2,29,33)
InChIKeyCWBLPFNPJOVKRL-UHFFFAOYSA-N
XLogP4.69
TPSA134.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate (CID 71133847) is [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate is N#Cc1c(N2CCC(N3CCCC3)CC2)nc2sc(OC(N)=O)c(N)c2c1-c1cc2ccccc2o1.
What is the InChIKey of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is CWBLPFNPJOVKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c27-14-17-20(19-13-15-5-1-2-6-18(15)34-19)21-22(28)25(35-26(29)33)36-24(21)30-23(17)32-11-7-16(8-12-32)31-9-3-4-10-31/h1-2,5-6,13,16H,3-4,7-12,28H2,(H2,29,33).
What are the key properties of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 502.60 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 71133847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).