N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide

C29H32Cl2N2O2S — CID 3370283

About N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide (PubChem CID 3370283) has the molecular formula C29H32Cl2N2O2S and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide
• PubChem CID: 3370283
• Molecular Formula: C29H32Cl2N2O2S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide
• SMILES: CCc1ccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C29H32Cl2N2O2S/c1-4-20-5-7-21(8-6-20)29(35)32(14-11-19(2)3)18-27(34)33-15-12-26-24(13-16-36-26)28(33)23-10-9-22(30)17-25(23)31/h5-10,13,16-17,19,28H,4,11-12,14-15,18H2,1-3H3
• InChIKey: JKMMTHVGLLOGEB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide (CID 3370283) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide.

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

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide is CCc1ccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is JKMMTHVGLLOGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2S/c1-4-20-5-7-21(8-6-20)29(35)32(14-11-19(2)3)18-27(34)33-15-12-26-24(13-16-36-26)28(33)23-10-9-22(30)17-25(23)31/h5-10,13,16-17,19,28H,4,11-12,14-15,18H2,1-3H3.

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide has a molecular weight of 543.56 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-ethyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 3370283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).