2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C24H22N2O3S3 — CID 16577033

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCc4sccc4C3c3cccs3)cs2)cc1OC
InChIInChI=1S/C24H22N2O3S3/c1-28-18-6-5-15(12-19(18)29-2)24-25-16(14-32-24)13-22(27)26-9-7-20-17(8-11-31-20)23(26)21-4-3-10-30-21/h3-6,8,10-12,14,23H,7,9,13H2,1-2H3
InChIKeyMQJCVHULQVWWQP-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.67
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 16577033) has the molecular formula C24H22N2O3S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID16577033
Molecular FormulaC24H22N2O3S3
Molecular Weight482.65 g/mol
Exact Mass482.08
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCc4sccc4C3c3cccs3)cs2)cc1OC
InChIInChI=1S/C24H22N2O3S3/c1-28-18-6-5-15(12-19(18)29-2)24-25-16(14-32-24)13-22(27)26-9-7-20-17(8-11-31-20)23(26)21-4-3-10-30-21/h3-6,8,10-12,14,23H,7,9,13H2,1-2H3
InChIKeyMQJCVHULQVWWQP-UHFFFAOYSA-N
XLogP5.67
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 16577033) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is COc1ccc(-c2nc(CC(=O)N3CCc4sccc4C3c3cccs3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is MQJCVHULQVWWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S3/c1-28-18-6-5-15(12-19(18)29-2)24-25-16(14-32-24)13-22(27)26-9-7-20-17(8-11-31-20)23(26)21-4-3-10-30-21/h3-6,8,10-12,14,23H,7,9,13H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 482.65 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 16577033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).