N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide

C31H27FN4O4S2 — CID 155457740

IUPACN-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5[nH]4)cc23)c1
InChIInChI=1S/C31H27FN4O4S2/c1-5-42(38,39)35-20-10-11-26(40-28-17(2)12-19(32)13-18(28)3)21(14-20)23-16-36(4)31(37)29-22(23)15-27(41-29)30-33-24-8-6-7-9-25(24)34-30/h6-16,35H,5H2,1-4H3,(H,33,34)
InChIKeyKDGCYVZUDNSWPB-UHFFFAOYSA-N
MW602.71 g/mol
LogP7.12
Rot. Bonds7

About N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide

N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide (PubChem CID 155457740) has the molecular formula C31H27FN4O4S2 and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
PubChem CID155457740
Molecular FormulaC31H27FN4O4S2
Molecular Weight602.71 g/mol
Exact Mass602.15
IUPAC NameN-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5[nH]4)cc23)c1
InChIInChI=1S/C31H27FN4O4S2/c1-5-42(38,39)35-20-10-11-26(40-28-17(2)12-19(32)13-18(28)3)21(14-20)23-16-36(4)31(37)29-22(23)15-27(41-29)30-33-24-8-6-7-9-25(24)34-30/h6-16,35H,5H2,1-4H3,(H,33,34)
InChIKeyKDGCYVZUDNSWPB-UHFFFAOYSA-N
XLogP7.12
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide (CID 155457740) is N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5[nH]4)cc23)c1.
What is the InChIKey of N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
The InChIKey is KDGCYVZUDNSWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4S2/c1-5-42(38,39)35-20-10-11-26(40-28-17(2)12-19(32)13-18(28)3)21(14-20)23-16-36(4)31(37)29-22(23)15-27(41-29)30-33-24-8-6-7-9-25(24)34-30/h6-16,35H,5H2,1-4H3,(H,33,34).
What are the key properties of N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide has a molecular weight of 602.71 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-benzimidazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 155457740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).