N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide

C20H15N3O4S3 — CID 54689934

IUPACN-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide
SMILESCc1cc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)sc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H15N3O4S3/c1-10-7-15(14-9-28-20-16(14)17(24)13(8-21)19(25)22-20)29-18(10)11-3-5-12(6-4-11)23-30(2,26)27/h3-7,9,23H,1-2H3,(H2,22,24,25)
InChIKeyNUVABBKTVPCOJG-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.24
Rot. Bonds4

About N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide

N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 54689934) has the molecular formula C20H15N3O4S3 and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide
PubChem CID54689934
Molecular FormulaC20H15N3O4S3
Molecular Weight457.56 g/mol
Exact Mass457.02
IUPAC NameN-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide
SMILESCc1cc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)sc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H15N3O4S3/c1-10-7-15(14-9-28-20-16(14)17(24)13(8-21)19(25)22-20)29-18(10)11-3-5-12(6-4-11)23-30(2,26)27/h3-7,9,23H,1-2H3,(H2,22,24,25)
InChIKeyNUVABBKTVPCOJG-UHFFFAOYSA-N
XLogP4.24
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide (CID 54689934) is N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide is Cc1cc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)sc1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is NUVABBKTVPCOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S3/c1-10-7-15(14-9-28-20-16(14)17(24)13(8-21)19(25)22-20)29-18(10)11-3-5-12(6-4-11)23-30(2,26)27/h3-7,9,23H,1-2H3,(H2,22,24,25).
What are the key properties of N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide?
N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)-3-methylthiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 54689934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).