2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone

C24H20N2O3S — CID 70964806

IUPAC2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone
SMILESCOc1ccc(-c2cn(C(=O)C3CSc4ccccc43)c3ncccc23)cc1OC
InChIInChI=1S/C24H20N2O3S/c1-28-20-10-9-15(12-21(20)29-2)18-13-26(23-17(18)7-5-11-25-23)24(27)19-14-30-22-8-4-3-6-16(19)22/h3-13,19H,14H2,1-2H3
InChIKeyQOCGPRVKKQAONB-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.25
Rot. Bonds4

About 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone

2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone (PubChem CID 70964806) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone
PubChem CID70964806
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone
SMILESCOc1ccc(-c2cn(C(=O)C3CSc4ccccc43)c3ncccc23)cc1OC
InChIInChI=1S/C24H20N2O3S/c1-28-20-10-9-15(12-21(20)29-2)18-13-26(23-17(18)7-5-11-25-23)24(27)19-14-30-22-8-4-3-6-16(19)22/h3-13,19H,14H2,1-2H3
InChIKeyQOCGPRVKKQAONB-UHFFFAOYSA-N
XLogP5.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone (CID 70964806) is 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone is COc1ccc(-c2cn(C(=O)C3CSc4ccccc43)c3ncccc23)cc1OC.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone?
The InChIKey is QOCGPRVKKQAONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-28-20-10-9-15(12-21(20)29-2)18-13-26(23-17(18)7-5-11-25-23)24(27)19-14-30-22-8-4-3-6-16(19)22/h3-13,19H,14H2,1-2H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone?
2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone has a molecular weight of 416.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone is sourced from PubChem (CID 70964806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).