(3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone

C29H28Cl2N2O3S — CID 98284836

About (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 98284836) has the molecular formula C29H28Cl2N2O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 98284836
• Molecular Formula: C29H28Cl2N2O3S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.12
• IUPAC Name: (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
• SMILES: COc1cccc([C@H](CN2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C29H28Cl2N2O3S/c1-35-23-9-5-7-21(17-23)25(36-19-20-6-4-8-22(30)16-20)18-32-12-14-33(15-13-32)29(34)28-27(31)24-10-2-3-11-26(24)37-28/h2-11,16-17,25H,12-15,18-19H2,1H3/t25-/m0/s1
• InChIKey: ATPBYCIBZUHIIM-VWLOTQADSA-N
• XLogP: 6.93
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone (CID 98284836) is (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone is COc1cccc([C@H](CN2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)OCc2cccc(Cl)c2)c1.

What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone?

The InChIKey is ATPBYCIBZUHIIM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28Cl2N2O3S/c1-35-23-9-5-7-21(17-23)25(36-19-20-6-4-8-22(30)16-20)18-32-12-14-33(15-13-32)29(34)28-27(31)24-10-2-3-11-26(24)37-28/h2-11,16-17,25H,12-15,18-19H2,1H3/t25-/m0/s1.

What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone?

(3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 555.53 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 98284836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).