3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid

C25H30ClNO6S2 — CID 58713040

About 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid

3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid (PubChem CID 58713040) has the molecular formula C25H30ClNO6S2 and a molecular weight of 540.10 g/mol. Its IUPAC name is 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
• PubChem CID: 58713040
• Molecular Formula: C25H30ClNO6S2
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.12
• IUPAC Name: 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
• SMILES: CCCN(CC(C)Oc1ccc(CCC(=O)O)c(OC)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
• InChI: InChI=1S/C25H30ClNO6S2/c1-5-12-27(35(30,31)25-17(3)21-13-19(26)8-10-23(21)34-25)15-16(2)33-20-9-6-18(7-11-24(28)29)22(14-20)32-4/h6,8-10,13-14,16H,5,7,11-12,15H2,1-4H3,(H,28,29)
• InChIKey: ZWJLHKRMXHQKOW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid?

The IUPAC name of 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid (CID 58713040) is 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid?

The canonical SMILES for 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid is CCCN(CC(C)Oc1ccc(CCC(=O)O)c(OC)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.

What is the InChIKey of 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid?

The InChIKey is ZWJLHKRMXHQKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO6S2/c1-5-12-27(35(30,31)25-17(3)21-13-19(26)8-10-23(21)34-25)15-16(2)33-20-9-6-18(7-11-24(28)29)22(14-20)32-4/h6,8-10,13-14,16H,5,7,11-12,15H2,1-4H3,(H,28,29).

What are the key properties of 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid?

3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid has a molecular weight of 540.10 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 58713040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).