3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide

C22H22N6O4S2 — CID 71133781

IUPAC3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide
SMILESCCS(=O)(=O)CCC(N)Nc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N
InChIInChI=1S/C22H22N6O4S2/c1-2-34(30,31)8-7-15(24)27-21-12(10-23)16(14-9-11-5-3-4-6-13(11)32-14)17-18(25)19(20(26)29)33-22(17)28-21/h3-6,9,15H,2,7-8,24-25H2,1H3,(H2,26,29)(H,27,28)
InChIKeyVTEDUPVFJWOWFP-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.78
Rot. Bonds8

About 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 71133781) has the molecular formula C22H22N6O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide
PubChem CID71133781
Molecular FormulaC22H22N6O4S2
Molecular Weight498.59 g/mol
Exact Mass498.11
IUPAC Name3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide
SMILESCCS(=O)(=O)CCC(N)Nc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N
InChIInChI=1S/C22H22N6O4S2/c1-2-34(30,31)8-7-15(24)27-21-12(10-23)16(14-9-11-5-3-4-6-13(11)32-14)17-18(25)19(20(26)29)33-22(17)28-21/h3-6,9,15H,2,7-8,24-25H2,1H3,(H2,26,29)(H,27,28)
InChIKeyVTEDUPVFJWOWFP-UHFFFAOYSA-N
XLogP2.78
TPSA191.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide (CID 71133781) is 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide is CCS(=O)(=O)CCC(N)Nc1nc2sc(C(N)=O)c(N)c2c(-c2cc3ccccc3o2)c1C#N.
What is the InChIKey of 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VTEDUPVFJWOWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S2/c1-2-34(30,31)8-7-15(24)27-21-12(10-23)16(14-9-11-5-3-4-6-13(11)32-14)17-18(25)19(20(26)29)33-22(17)28-21/h3-6,9,15H,2,7-8,24-25H2,1H3,(H2,26,29)(H,27,28).
What are the key properties of 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 71133781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).