2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid

C112H109N7O22S7 — CID 158161448

About 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid

2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid (PubChem CID 158161448) has the molecular formula C112H109N7O22S7 and a molecular weight of 2129.60 g/mol. Its IUPAC name is 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid
• PubChem CID: 158161448
• Molecular Formula: C112H109N7O22S7
• Molecular Weight: 2129.60 g/mol
• Exact Mass: 2127.57
• IUPAC Name: 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid
• SMILES: CC(C)(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=O)SCC1.COc1ccc2c(c1)c1c(n2CC(=O)O)C(=O)SCC1.Cc1cc(C)c2c3c(n(CC(=O)O)c2c1)C(=O)SCC3.Cc1ccc2c(c1)c1c(n2CC(=O)O)C(=O)SCC1.O=C(O)Cn1c2c(c3cc(C4CCCCC4)ccc31)CCSC2=O.O=C(O)Cn1c2c(c3cc(Cc4ccccc4)ccc31)CCSC2=O.O=C(O)Cn1c2c(c3ccccc31)CCSC2=O
• InChI: InChI=1S/C20H17NO3S.C19H21NO3S.C17H19NO3S.C15H15NO3S.C14H13NO4S.C14H13NO3S.C13H11NO3S/c22-18(23)12-21-17-7-6-14(10-13-4-2-1-3-5-13)11-16(17)15-8-9-25-20(24)19(15)21;21-17(22)11-20-16-7-6-13(12-4-2-1-3-5-12)10-15(16)14-8-9-24-19(23)18(14)20;1-17(2,3)10-4-5-13-12(8-10)11-6-7-22-16(21)15(11)18(13)9-14(19)20;1-8-5-9(2)13-10-3-4-20-15(19)14(10)16(7-12(17)18)11(13)6-8;1-19-8-2-3-11-10(6-8)9-4-5-20-14(18)13(9)15(11)7-12(16)17;1-8-2-3-11-10(6-8)9-4-5-19-14(18)13(9)15(11)7-12(16)17;15-11(16)7-14-10-4-2-1-3-8(10)9-5-6-18-13(17)12(9)14/h1-7,11H,8-10,12H2,(H,22,23);6-7,10,12H,1-5,8-9,11H2,(H,21,22);4-5,8H,6-7,9H2,1-3H3,(H,19,20);5-6H,3-4,7H2,1-2H3,(H,17,18);2-3,6H,4-5,7H2,1H3,(H,16,17);2-3,6H,4-5,7H2,1H3,(H,16,17);1-4H,5-7H2,(H,15,16)
• InChIKey: FWHZFUZGXBQFBH-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 424.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.60
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?

The IUPAC name of 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid (CID 158161448) is 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid.

What is the SMILES notation for 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?

The canonical SMILES for 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid is CC(C)(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=O)SCC1.COc1ccc2c(c1)c1c(n2CC(=O)O)C(=O)SCC1.Cc1cc(C)c2c3c(n(CC(=O)O)c2c1)C(=O)SCC3.Cc1ccc2c(c1)c1c(n2CC(=O)O)C(=O)SCC1.O=C(O)Cn1c2c(c3cc(C4CCCCC4)ccc31)CCSC2=O.O=C(O)Cn1c2c(c3cc(Cc4ccccc4)ccc31)CCSC2=O.O=C(O)Cn1c2c(c3ccccc31)CCSC2=O.

What is the InChIKey of 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?

The InChIKey is FWHZFUZGXBQFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S.C19H21NO3S.C17H19NO3S.C15H15NO3S.C14H13NO4S.C14H13NO3S.C13H11NO3S/c22-18(23)12-21-17-7-6-14(10-13-4-2-1-3-5-13)11-16(17)15-8-9-25-20(24)19(15)21;21-17(22)11-20-16-7-6-13(12-4-2-1-3-5-12)10-15(16)14-8-9-24-19(23)18(14)20;1-17(2,3)10-4-5-13-12(8-10)11-6-7-22-16(21)15(11)18(13)9-14(19)20;1-8-5-9(2)13-10-3-4-20-15(19)14(10)16(7-12(17)18)11(13)6-8;1-19-8-2-3-11-10(6-8)9-4-5-20-14(18)13(9)15(11)7-12(16)17;1-8-2-3-11-10(6-8)9-4-5-19-14(18)13(9)15(11)7-12(16)17;15-11(16)7-14-10-4-2-1-3-8(10)9-5-6-18-13(17)12(9)14/h1-7,11H,8-10,12H2,(H,22,23);6-7,10,12H,1-5,8-9,11H2,(H,21,22);4-5,8H,6-7,9H2,1-3H3,(H,19,20);5-6H,3-4,7H2,1-2H3,(H,17,18);2-3,6H,4-5,7H2,1H3,(H,16,17);2-3,6H,4-5,7H2,1H3,(H,16,17);1-4H,5-7H2,(H,15,16).

What are the key properties of 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid?

2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid has a molecular weight of 2129.60 g/mol, XLogP of 20.96, 18 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-tert-butyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-cyclohexyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(5,7-dimethyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methoxy-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(6-methyl-1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid;2-(1-oxo-3,4-dihydrothiopyrano[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 158161448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).