3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C32H34N4O5S — CID 142591712

IUPAC3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1c2c(nn1C)CNS(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C32H34N4O5S/c1-3-27-29-25-14-7-13-23-24(15-8-18-41-28-16-6-11-21-10-4-5-12-22(21)28)31(32(37)38)36(30(23)25)17-9-19-42(39,40)33-20-26(29)34-35(27)2/h4-7,10-14,16,33H,3,8-9,15,17-20H2,1-2H3,(H,37,38)
InChIKeyWSCLIUZENSUOMD-UHFFFAOYSA-N
MW586.71 g/mol
LogP5.29
Rot. Bonds7

About 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591712) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591712
Molecular FormulaC32H34N4O5S
Molecular Weight586.71 g/mol
Exact Mass586.22
IUPAC Name3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1c2c(nn1C)CNS(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C32H34N4O5S/c1-3-27-29-25-14-7-13-23-24(15-8-18-41-28-16-6-11-21-10-4-5-12-22(21)28)31(32(37)38)36(30(23)25)17-9-19-42(39,40)33-20-26(29)34-35(27)2/h4-7,10-14,16,33H,3,8-9,15,17-20H2,1-2H3,(H,37,38)
InChIKeyWSCLIUZENSUOMD-UHFFFAOYSA-N
XLogP5.29
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591712) is 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is CCc1c2c(nn1C)CNS(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31.
What is the InChIKey of 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is WSCLIUZENSUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-3-27-29-25-14-7-13-23-24(15-8-18-41-28-16-6-11-21-10-4-5-12-22(21)28)31(32(37)38)36(30(23)25)17-9-19-42(39,40)33-20-26(29)34-35(27)2/h4-7,10-14,16,33H,3,8-9,15,17-20H2,1-2H3,(H,37,38).
What are the key properties of 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 586.71 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).