methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

C28H32N2O6S2 — CID 143493109

About methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (PubChem CID 143493109) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• PubChem CID: 143493109
• Molecular Formula: C28H32N2O6S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.17
• IUPAC Name: methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(COc2cc3c(cc2N(CC2(C)COC2)S(=O)(=O)c2nc(C)cs2)CCC3)c(C)c1
• InChI: InChI=1S/C28H32N2O6S2/c1-18-10-22(26(31)34-4)8-9-23(18)13-36-25-12-21-7-5-6-20(21)11-24(25)30(15-28(3)16-35-17-28)38(32,33)27-29-19(2)14-37-27/h8-12,14H,5-7,13,15-17H2,1-4H3
• InChIKey: KSCGHAYROPGTKV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The IUPAC name of methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (CID 143493109) is methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

What is the SMILES notation for methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The canonical SMILES for methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2cc3c(cc2N(CC2(C)COC2)S(=O)(=O)c2nc(C)cs2)CCC3)c(C)c1.

What is the InChIKey of methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The InChIKey is KSCGHAYROPGTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S2/c1-18-10-22(26(31)34-4)8-9-23(18)13-36-25-12-21-7-5-6-20(21)11-24(25)30(15-28(3)16-35-17-28)38(32,33)27-29-19(2)14-37-27/h8-12,14H,5-7,13,15-17H2,1-4H3.

What are the key properties of methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate has a molecular weight of 556.71 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 143493109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).