N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

C29H21F2N3O5S2 — CID 155457831

IUPACN-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5o4)cc23)c1
InChIInChI=1S/C29H21F2N3O5S2/c1-3-41(36,37)33-17-9-11-23(38-24-10-8-16(30)12-21(24)31)18(13-17)20-15-34(2)29(35)27-19(20)14-26(40-27)28-32-22-6-4-5-7-25(22)39-28/h4-15,33H,3H2,1-2H3
InChIKeyODORIAOXNUUHFP-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.91
Rot. Bonds7

About N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (PubChem CID 155457831) has the molecular formula C29H21F2N3O5S2 and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
PubChem CID155457831
Molecular FormulaC29H21F2N3O5S2
Molecular Weight593.63 g/mol
Exact Mass593.09
IUPAC NameN-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5o4)cc23)c1
InChIInChI=1S/C29H21F2N3O5S2/c1-3-41(36,37)33-17-9-11-23(38-24-10-8-16(30)12-21(24)31)18(13-17)20-15-34(2)29(35)27-19(20)14-26(40-27)28-32-22-6-4-5-7-25(22)39-28/h4-15,33H,3H2,1-2H3
InChIKeyODORIAOXNUUHFP-UHFFFAOYSA-N
XLogP6.91
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (CID 155457831) is N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nc5ccccc5o4)cc23)c1.
What is the InChIKey of N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The InChIKey is ODORIAOXNUUHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O5S2/c1-3-41(36,37)33-17-9-11-23(38-24-10-8-16(30)12-21(24)31)18(13-17)20-15-34(2)29(35)27-19(20)14-26(40-27)28-32-22-6-4-5-7-25(22)39-28/h4-15,33H,3H2,1-2H3.
What are the key properties of N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide has a molecular weight of 593.63 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzoxazol-2-yl)-6-methyl-7-oxothieno[2,3-c]pyridin-4-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 155457831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).