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

C21H19N5O4S — CID 68729344

IUPAC[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCOCCCNc1nc2sc(OC(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N
InChIInChI=1S/C21H19N5O4S/c1-28-8-4-7-25-18-12(10-22)15(14-9-11-5-2-3-6-13(11)29-14)16-17(23)20(30-21(24)27)31-19(16)26-18/h2-3,5-6,9H,4,7-8,23H2,1H3,(H2,24,27)(H,25,26)
InChIKeyCZTGUBOATMOMDC-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.07
Rot. Bonds7

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

[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 68729344) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID68729344
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESCOCCCNc1nc2sc(OC(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N
InChIInChI=1S/C21H19N5O4S/c1-28-8-4-7-25-18-12(10-22)15(14-9-11-5-2-3-6-13(11)29-14)16-17(23)20(30-21(24)27)31-19(16)26-18/h2-3,5-6,9H,4,7-8,23H2,1H3,(H2,24,27)(H,25,26)
InChIKeyCZTGUBOATMOMDC-UHFFFAOYSA-N
XLogP4.07
TPSA149.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate (CID 68729344) is [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate is COCCCNc1nc2sc(OC(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N.
What is the InChIKey of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is CZTGUBOATMOMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-28-8-4-7-25-18-12(10-22)15(14-9-11-5-2-3-6-13(11)29-14)16-17(23)20(30-21(24)27)31-19(16)26-18/h2-3,5-6,9H,4,7-8,23H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of [3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 437.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 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-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 68729344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).