N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide

C22H16ClN3O3S2 — CID 12044911

IUPACN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Cc3cccc4ccccc34)sc3ncccc23)c1Cl
InChIInChI=1S/C22H16ClN3O3S2/c1-13-19(23)21(29-25-13)26-31(27,28)20-17-10-5-11-24-22(17)30-18(20)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11,26H,12H2,1H3
InChIKeyRGTNZORNYGRQMW-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.79
Rot. Bonds5

About N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide (PubChem CID 12044911) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide
PubChem CID12044911
Molecular FormulaC22H16ClN3O3S2
Molecular Weight469.98 g/mol
Exact Mass469.03
IUPAC NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Cc3cccc4ccccc34)sc3ncccc23)c1Cl
InChIInChI=1S/C22H16ClN3O3S2/c1-13-19(23)21(29-25-13)26-31(27,28)20-17-10-5-11-24-22(17)30-18(20)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11,26H,12H2,1H3
InChIKeyRGTNZORNYGRQMW-UHFFFAOYSA-N
XLogP5.79
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide (CID 12044911) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide is Cc1noc(NS(=O)(=O)c2c(Cc3cccc4ccccc34)sc3ncccc23)c1Cl.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide?
The InChIKey is RGTNZORNYGRQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c1-13-19(23)21(29-25-13)26-31(27,28)20-17-10-5-11-24-22(17)30-18(20)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11,26H,12H2,1H3.
What are the key properties of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide?
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide has a molecular weight of 469.98 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-(naphthalen-1-ylmethyl)thieno[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 12044911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).