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

C28H28Cl2N2O4S — CID 3721280

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3721280) has the molecular formula C28H28Cl2N2O4S and a molecular weight of 559.52 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]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3721280
• Molecular Formula: C28H28Cl2N2O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1cccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2Cl)CC2CCCO2)c1
• InChI: InChI=1S/C28H28Cl2N2O4S/c1-35-20-5-2-4-18(14-20)28(34)31(16-21-6-3-12-36-21)17-26(33)32-11-9-25-23(10-13-37-25)27(32)22-8-7-19(29)15-24(22)30/h2,4-5,7-8,10,13-15,21,27H,3,6,9,11-12,16-17H2,1H3
• InChIKey: KBAHAICFDHUUGQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 3721280) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)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]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1cccc(C(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2Cl)CC2CCCO2)c1.

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

The InChIKey is KBAHAICFDHUUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c1-35-20-5-2-4-18(14-20)28(34)31(16-21-6-3-12-36-21)17-26(33)32-11-9-25-23(10-13-37-25)27(32)22-8-7-19(29)15-24(22)30/h2,4-5,7-8,10,13-15,21,27H,3,6,9,11-12,16-17H2,1H3.

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]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 559.52 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3721280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).