(2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C20H21N3O3S — CID 126452903

About (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

(2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 126452903) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• PubChem CID: 126452903
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• SMILES: CCN1Cc2nc(OC)c(CNC(=O)[C@H]3Cc4ccccc4S3)cc2C1=O
• InChI: InChI=1S/C20H21N3O3S/c1-3-23-11-15-14(20(23)25)8-13(19(22-15)26-2)10-21-18(24)17-9-12-6-4-5-7-16(12)27-17/h4-8,17H,3,9-11H2,1-2H3,(H,21,24)/t17-/m1/s1
• InChIKey: SKLQOCFAFCHLGG-QGZVFWFLSA-N
• XLogP: 2.40
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The IUPAC name of (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 126452903) is (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CCN1Cc2nc(OC)c(CNC(=O)[C@H]3Cc4ccccc4S3)cc2C1=O.

What is the InChIKey of (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The InChIKey is SKLQOCFAFCHLGG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-23-11-15-14(20(23)25)8-13(19(22-15)26-2)10-21-18(24)17-9-12-6-4-5-7-16(12)27-17/h4-8,17H,3,9-11H2,1-2H3,(H,21,24)/t17-/m1/s1.

What are the key properties of (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

(2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).