N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide

C22H20ClN3O4S — CID 166039821

About N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide

N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide (PubChem CID 166039821) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide
• PubChem CID: 166039821
• Molecular Formula: C22H20ClN3O4S
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.09
• IUPAC Name: N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide
• SMILES: CC(Oc1cc(Cl)cnc1N)c1cccc(NC(=O)c2ccc3c(c2)CCS3(=O)=O)c1
• InChI: InChI=1S/C22H20ClN3O4S/c1-13(30-19-11-17(23)12-25-21(19)24)14-3-2-4-18(10-14)26-22(27)16-5-6-20-15(9-16)7-8-31(20,28)29/h2-6,9-13H,7-8H2,1H3,(H2,24,25)(H,26,27)
• InChIKey: UBYZRRXMXMJINC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide?

The IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide (CID 166039821) is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide.

What is the SMILES notation for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide?

The canonical SMILES for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide is CC(Oc1cc(Cl)cnc1N)c1cccc(NC(=O)c2ccc3c(c2)CCS3(=O)=O)c1.

What is the InChIKey of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide?

The InChIKey is UBYZRRXMXMJINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-13(30-19-11-17(23)12-25-21(19)24)14-3-2-4-18(10-14)26-22(27)16-5-6-20-15(9-16)7-8-31(20,28)29/h2-6,9-13H,7-8H2,1H3,(H2,24,25)(H,26,27).

What are the key properties of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide?

N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 166039821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).