ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate

C26H32ClNO5S3 — CID 58713207

About ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 58713207) has the molecular formula C26H32ClNO5S3 and a molecular weight of 570.20 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
• PubChem CID: 58713207
• Molecular Formula: C26H32ClNO5S3
• Molecular Weight: 570.20 g/mol
• Exact Mass: 569.11
• IUPAC Name: ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
• SMILES: CCCN(C[C@@H](C)Sc1ccc(OCC(=O)OCC)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
• InChI: InChI=1S/C26H32ClNO5S3/c1-6-12-28(36(30,31)26-19(5)22-14-20(27)8-11-24(22)35-26)15-18(4)34-21-9-10-23(17(3)13-21)33-16-25(29)32-7-2/h8-11,13-14,18H,6-7,12,15-16H2,1-5H3/t18-/m1/s1
• InChIKey: JQJVTKMVQQIKQO-GOSISDBHSA-N
• XLogP: 6.69
• TPSA: 72.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.20
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate (CID 58713207) is ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate is CCCN(C[C@@H](C)Sc1ccc(OCC(=O)OCC)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.

What is the InChIKey of ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate?

The InChIKey is JQJVTKMVQQIKQO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32ClNO5S3/c1-6-12-28(36(30,31)26-19(5)22-14-20(27)8-11-24(22)35-26)15-18(4)34-21-9-10-23(17(3)13-21)33-16-25(29)32-7-2/h8-11,13-14,18H,6-7,12,15-16H2,1-5H3/t18-/m1/s1.

What are the key properties of ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate?

ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 570.20 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 58713207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).