3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C27H28Cl2N2O2S — CID 4000333

About 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4000333) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 4000333
• Molecular Formula: C27H28Cl2N2O2S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H28Cl2N2O2S/c1-17(2)15-30(27(33)20-8-9-22(28)23(29)14-20)16-25(32)31-12-10-24-21(11-13-34-24)26(31)19-6-4-18(3)5-7-19/h4-9,11,13-14,17,26H,10,12,15-16H2,1-3H3
• InChIKey: WGKFZLALBCOLSU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4000333) is 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is Cc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is WGKFZLALBCOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S/c1-17(2)15-30(27(33)20-8-9-22(28)23(29)14-20)16-25(32)31-12-10-24-21(11-13-34-24)26(31)19-6-4-18(3)5-7-19/h4-9,11,13-14,17,26H,10,12,15-16H2,1-3H3.

What are the key properties of 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 515.51 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).