3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

C25H28N2O5S2 — CID 23106477

IUPAC3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2
InChIInChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)
InChIKeyALLLQQUASFFEKP-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.07
Rot. Bonds9

About 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 23106477) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID23106477
Molecular FormulaC25H28N2O5S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2
InChIInChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)
InChIKeyALLLQQUASFFEKP-UHFFFAOYSA-N
XLogP5.07
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 23106477) is 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is Cc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2.
What is the InChIKey of 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is ALLLQQUASFFEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29).
What are the key properties of 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 23106477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).