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

C25H30ClNO6S2 — CID 58713040

IUPAC3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
SMILESCCCN(CC(C)Oc1ccc(CCC(=O)O)c(OC)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=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)
InChIKeyZWJLHKRMXHQKOW-UHFFFAOYSA-N
MW540.10 g/mol
LogP5.76
Rot. Bonds12

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 Name3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
PubChem CID58713040
Molecular FormulaC25H30ClNO6S2
Molecular Weight540.10 g/mol
Exact Mass539.12
IUPAC Name3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
SMILESCCCN(CC(C)Oc1ccc(CCC(=O)O)c(OC)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=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)
InChIKeyZWJLHKRMXHQKOW-UHFFFAOYSA-N
XLogP5.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).