3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide

C25H24ClN3O2S2 — CID 70808881

IUPAC3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1cccc(-c2c(N3CCCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChIInChI=1S/C25H24ClN3O2S2/c1-16-7-5-8-18(13-16)22-23-21(28-33(30,31)20-10-6-9-19(26)15-20)14-17(2)27-24(23)32-25(22)29-11-3-4-12-29/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,27,28)
InChIKeyICGFFSUGRSGDPP-UHFFFAOYSA-N
MW498.07 g/mol
LogP6.63
Rot. Bonds5

About 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide

3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 70808881) has the molecular formula C25H24ClN3O2S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID70808881
Molecular FormulaC25H24ClN3O2S2
Molecular Weight498.07 g/mol
Exact Mass497.10
IUPAC Name3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1cccc(-c2c(N3CCCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChIInChI=1S/C25H24ClN3O2S2/c1-16-7-5-8-18(13-16)22-23-21(28-33(30,31)20-10-6-9-19(26)15-20)14-17(2)27-24(23)32-25(22)29-11-3-4-12-29/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,27,28)
InChIKeyICGFFSUGRSGDPP-UHFFFAOYSA-N
XLogP6.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 70808881) is 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide is Cc1cccc(-c2c(N3CCCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is ICGFFSUGRSGDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S2/c1-16-7-5-8-18(13-16)22-23-21(28-33(30,31)20-10-6-9-19(26)15-20)14-17(2)27-24(23)32-25(22)29-11-3-4-12-29/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,27,28).
What are the key properties of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 498.07 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 70808881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).