3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C28H25N5O3S3 — CID 25051987

IUPAC3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCc1cc2c(c(C)n1)c(-c1ccc(C)s1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)Nc2ccon2)cc1
InChIInChI=1S/C28H25N5O3S3/c1-16-13-23-26(19(4)29-16)27(24-10-5-17(2)37-24)30-33(23)15-20-6-8-21(9-7-20)22-14-18(3)38-28(22)39(34,35)32-25-11-12-36-31-25/h5-14H,15H2,1-4H3,(H,31,32)
InChIKeyRRSQNEUFXDUYAP-UHFFFAOYSA-N
MW575.74 g/mol
LogP6.96
Rot. Bonds7

About 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 25051987) has the molecular formula C28H25N5O3S3 and a molecular weight of 575.74 g/mol. Its IUPAC name is 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID25051987
Molecular FormulaC28H25N5O3S3
Molecular Weight575.74 g/mol
Exact Mass575.11
IUPAC Name3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCc1cc2c(c(C)n1)c(-c1ccc(C)s1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)Nc2ccon2)cc1
InChIInChI=1S/C28H25N5O3S3/c1-16-13-23-26(19(4)29-16)27(24-10-5-17(2)37-24)30-33(23)15-20-6-8-21(9-7-20)22-14-18(3)38-28(22)39(34,35)32-25-11-12-36-31-25/h5-14H,15H2,1-4H3,(H,31,32)
InChIKeyRRSQNEUFXDUYAP-UHFFFAOYSA-N
XLogP6.96
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 25051987) is 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is Cc1cc2c(c(C)n1)c(-c1ccc(C)s1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)Nc2ccon2)cc1.
What is the InChIKey of 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is RRSQNEUFXDUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S3/c1-16-13-23-26(19(4)29-16)27(24-10-5-17(2)37-24)30-33(23)15-20-6-8-21(9-7-20)22-14-18(3)38-28(22)39(34,35)32-25-11-12-36-31-25/h5-14H,15H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 575.74 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 25051987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).