3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide

C24H24N6O4S2 — CID 143790808

IUPAC3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCS(=O)(=O)N1CCN(c2nc3sc(C(N)=O)c(N)c3c(-c3cc4ccccc4o3)c2C2=NC2)CC1
InChIInChI=1S/C24H24N6O4S2/c1-2-36(32,33)30-9-7-29(8-10-30)23-17(14-12-27-14)18(16-11-13-5-3-4-6-15(13)34-16)19-20(25)21(22(26)31)35-24(19)28-23/h3-6,11H,2,7-10,12,25H2,1H3,(H2,26,31)
InChIKeyLWKKAPCWCNFOJE-UHFFFAOYSA-N
MW524.63 g/mol
LogP2.66
Rot. Bonds6

About 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 143790808) has the molecular formula C24H24N6O4S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID143790808
Molecular FormulaC24H24N6O4S2
Molecular Weight524.63 g/mol
Exact Mass524.13
IUPAC Name3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCS(=O)(=O)N1CCN(c2nc3sc(C(N)=O)c(N)c3c(-c3cc4ccccc4o3)c2C2=NC2)CC1
InChIInChI=1S/C24H24N6O4S2/c1-2-36(32,33)30-9-7-29(8-10-30)23-17(14-12-27-14)18(16-11-13-5-3-4-6-15(13)34-16)19-20(25)21(22(26)31)35-24(19)28-23/h3-6,11H,2,7-10,12,25H2,1H3,(H2,26,31)
InChIKeyLWKKAPCWCNFOJE-UHFFFAOYSA-N
XLogP2.66
TPSA148.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-diamino-4-(1-benzofuran-2-yl)-6-(butylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 71141586
3-amino-6-[(1-amino-3-ethylsulfonylpropyl)amino]-4-(1-benzofuran-2-yl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide
CID 71133781
3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 163451467
5-amino-4-(1-benzofuran-2-yl)-2-(4-hydroxypiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24769317
3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-[2-(methylamino)ethylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 59486162
[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
3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 69279886
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]-1-benzofuran-2-carboxamide
CID 25285444
3,6-diamino-5-cyano-4-(1-methylindol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 59486193
[3-amino-4-(1-benzofuran-2-yl)-5-cyano-6-(3-methoxypropylamino)thieno[2,3-b]pyridin-2-yl] carbamate
CID 68729344
5-(1-benzofuran-2-yl)-3-(hydrazinecarbonyl)thiophene-2-carboxamide
CID 174459159
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 63398664

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 143790808) is 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide is CCS(=O)(=O)N1CCN(c2nc3sc(C(N)=O)c(N)c3c(-c3cc4ccccc4o3)c2C2=NC2)CC1.
What is the InChIKey of 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LWKKAPCWCNFOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S2/c1-2-36(32,33)30-9-7-29(8-10-30)23-17(14-12-27-14)18(16-11-13-5-3-4-6-15(13)34-16)19-20(25)21(22(26)31)35-24(19)28-23/h3-6,11H,2,7-10,12,25H2,1H3,(H2,26,31).
What are the key properties of 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2H-azirin-3-yl)-4-(1-benzofuran-2-yl)-6-(4-ethylsulfonylpiperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 143790808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).