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

C27H25Cl3N2O3S — CID 4214740

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

4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4214740) has the molecular formula C27H25Cl3N2O3S and a molecular weight of 563.93 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4214740
• Molecular Formula: C27H25Cl3N2O3S
• Molecular Weight: 563.93 g/mol
• Exact Mass: 562.07
• IUPAC Name: 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: O=C(c1ccc(Cl)cc1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)CC1CCCO1
• InChI: InChI=1S/C27H25Cl3N2O3S/c28-18-5-3-17(4-6-18)27(34)31(15-20-2-1-12-35-20)16-25(33)32-11-9-24-22(10-13-36-24)26(32)21-8-7-19(29)14-23(21)30/h3-8,10,13-14,20,26H,1-2,9,11-12,15-16H2
• InChIKey: INFUEALNJKMMMG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.93
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 4214740) is 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(c1ccc(Cl)cc1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)CC1CCCO1.

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

The InChIKey is INFUEALNJKMMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N2O3S/c28-18-5-3-17(4-6-18)27(34)31(15-20-2-1-12-35-20)16-25(33)32-11-9-24-22(10-13-36-24)26(32)21-8-7-19(29)14-23(21)30/h3-8,10,13-14,20,26H,1-2,9,11-12,15-16H2.

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

4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 563.93 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4214740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).