3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide

C20H21N5O2S — CID 71141586

IUPAC3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCCCNc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1N
InChIInChI=1S/C20H21N5O2S/c1-2-3-8-24-19-16(22)13(12-9-10-6-4-5-7-11(10)27-12)14-15(21)17(18(23)26)28-20(14)25-19/h4-7,9H,2-3,8,21-22H2,1H3,(H2,23,26)(H,24,25)
InChIKeySPRALQSDVUMKIP-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.18
Rot. Bonds6

About 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide

3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 71141586) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID71141586
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCCCNc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1N
InChIInChI=1S/C20H21N5O2S/c1-2-3-8-24-19-16(22)13(12-9-10-6-4-5-7-11(10)27-12)14-15(21)17(18(23)26)28-20(14)25-19/h4-7,9H,2-3,8,21-22H2,1H3,(H2,23,26)(H,24,25)
InChIKeySPRALQSDVUMKIP-UHFFFAOYSA-N
XLogP4.18
TPSA133.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 71141586) is 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide is CCCCNc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1N.
What is the InChIKey of 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SPRALQSDVUMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-3-8-24-19-16(22)13(12-9-10-6-4-5-7-11(10)27-12)14-15(21)17(18(23)26)28-20(14)25-19/h4-7,9H,2-3,8,21-22H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide?
3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 71141586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).