dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate

C35H33ClN2O5S — CID 23786558

About dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate

dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate (PubChem CID 23786558) has the molecular formula C35H33ClN2O5S and a molecular weight of 629.18 g/mol. Its IUPAC name is dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate
• PubChem CID: 23786558
• Molecular Formula: C35H33ClN2O5S
• Molecular Weight: 629.18 g/mol
• Exact Mass: 628.18
• IUPAC Name: dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate
• SMILES: COC(=O)C1=Cc2ccc(O)cc2C(c2ccc(CN3CCCC3)cc2)N(Cc2sc3ccccc3c2Cl)C=C1C(=O)OC
• InChI: InChI=1S/C35H33ClN2O5S/c1-42-34(40)28-17-24-13-14-25(39)18-27(24)33(23-11-9-22(10-12-23)19-37-15-5-6-16-37)38(20-29(28)35(41)43-2)21-31-32(36)26-7-3-4-8-30(26)44-31/h3-4,7-14,17-18,20,33,39H,5-6,15-16,19,21H2,1-2H3
• InChIKey: RTTANUUCCFYXMM-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.18
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate (CID 23786558) is dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate is COC(=O)C1=Cc2ccc(O)cc2C(c2ccc(CN3CCCC3)cc2)N(Cc2sc3ccccc3c2Cl)C=C1C(=O)OC.

What is the InChIKey of dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate?

The InChIKey is RTTANUUCCFYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O5S/c1-42-34(40)28-17-24-13-14-25(39)18-27(24)33(23-11-9-22(10-12-23)19-37-15-5-6-16-37)38(20-29(28)35(41)43-2)21-31-32(36)26-7-3-4-8-30(26)44-31/h3-4,7-14,17-18,20,33,39H,5-6,15-16,19,21H2,1-2H3.

What are the key properties of dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate?

dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate has a molecular weight of 629.18 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate is sourced from PubChem (CID 23786558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).