N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide

C25H21N5O2S2 — CID 69473020

IUPACN-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide
SMILESCc1c(Nc2c(C#N)cnc3sc(-c4ccc(NS(C)(=O)=O)cc4)c(C)c23)ccc2[nH]ccc12
InChIInChI=1S/C25H21N5O2S2/c1-14-19-10-11-27-21(19)9-8-20(14)29-23-17(12-26)13-28-25-22(23)15(2)24(33-25)16-4-6-18(7-5-16)30-34(3,31)32/h4-11,13,27,30H,1-3H3,(H,28,29)
InChIKeyKIBVKFXKAUQFED-UHFFFAOYSA-N
MW487.61 g/mol
LogP6.05
Rot. Bonds5

About N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide

N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide (PubChem CID 69473020) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide
PubChem CID69473020
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC NameN-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide
SMILESCc1c(Nc2c(C#N)cnc3sc(-c4ccc(NS(C)(=O)=O)cc4)c(C)c23)ccc2[nH]ccc12
InChIInChI=1S/C25H21N5O2S2/c1-14-19-10-11-27-21(19)9-8-20(14)29-23-17(12-26)13-28-25-22(23)15(2)24(33-25)16-4-6-18(7-5-16)30-34(3,31)32/h4-11,13,27,30H,1-3H3,(H,28,29)
InChIKeyKIBVKFXKAUQFED-UHFFFAOYSA-N
XLogP6.05
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide (CID 69473020) is N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide is Cc1c(Nc2c(C#N)cnc3sc(-c4ccc(NS(C)(=O)=O)cc4)c(C)c23)ccc2[nH]ccc12.
What is the InChIKey of N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide?
The InChIKey is KIBVKFXKAUQFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-14-19-10-11-27-21(19)9-8-20(14)29-23-17(12-26)13-28-25-22(23)15(2)24(33-25)16-4-6-18(7-5-16)30-34(3,31)32/h4-11,13,27,30H,1-3H3,(H,28,29).
What are the key properties of N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide?
N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide has a molecular weight of 487.61 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyano-3-methyl-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 69473020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).