N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide

C21H16N4O3S2 — CID 56660107

IUPACN-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1
InChIInChI=1S/C21H16N4O3S2/c1-30(27,28)25-13-4-2-3-12(9-13)17-11-24-21(26)16-10-18(29-19(16)17)14-5-7-22-20-15(14)6-8-23-20/h2-11,25H,1H3,(H,22,23)(H,24,26)
InChIKeyKIXOBYUEJWGOEY-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.17
Rot. Bonds4

About N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide

N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide (PubChem CID 56660107) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
PubChem CID56660107
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC NameN-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1
InChIInChI=1S/C21H16N4O3S2/c1-30(27,28)25-13-4-2-3-12(9-13)17-11-24-21(26)16-10-18(29-19(16)17)14-5-7-22-20-15(14)6-8-23-20/h2-11,25H,1H3,(H,22,23)(H,24,26)
InChIKeyKIXOBYUEJWGOEY-UHFFFAOYSA-N
XLogP4.17
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide (CID 56660107) is N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1.
What is the InChIKey of N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
The InChIKey is KIXOBYUEJWGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c1-30(27,28)25-13-4-2-3-12(9-13)17-11-24-21(26)16-10-18(29-19(16)17)14-5-7-22-20-15(14)6-8-23-20/h2-11,25H,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide has a molecular weight of 436.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-oxo-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 56660107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).