3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide

C22H19ClN2O3S2 — CID 53250695

IUPAC3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCOc1cccc(-c2sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c3c2C)c1
InChIInChI=1S/C22H19ClN2O3S2/c1-13-10-19(25-30(26,27)18-9-5-7-16(23)12-18)20-14(2)21(29-22(20)24-13)15-6-4-8-17(11-15)28-3/h4-12H,1-3H3,(H,24,25)
InChIKeyCSXIZCUHLNOVFA-UHFFFAOYSA-N
MW458.99 g/mol
LogP6.04
Rot. Bonds5

About 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide

3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 53250695) has the molecular formula C22H19ClN2O3S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID53250695
Molecular FormulaC22H19ClN2O3S2
Molecular Weight458.99 g/mol
Exact Mass458.05
IUPAC Name3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCOc1cccc(-c2sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c3c2C)c1
InChIInChI=1S/C22H19ClN2O3S2/c1-13-10-19(25-30(26,27)18-9-5-7-16(23)12-18)20-14(2)21(29-22(20)24-13)15-6-4-8-17(11-15)28-3/h4-12H,1-3H3,(H,24,25)
InChIKeyCSXIZCUHLNOVFA-UHFFFAOYSA-N
XLogP6.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 53250695) is 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide is COc1cccc(-c2sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c3c2C)c1.
What is the InChIKey of 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is CSXIZCUHLNOVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S2/c1-13-10-19(25-30(26,27)18-9-5-7-16(23)12-18)20-14(2)21(29-22(20)24-13)15-6-4-8-17(11-15)28-3/h4-12H,1-3H3,(H,24,25).
What are the key properties of 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 458.99 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 53250695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).