pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate

C26H32N2O4S2 — CID 3819093

IUPACpentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3
InChIInChI=1S/C26H32N2O4S2/c1-4-6-10-13-31-21(29)17-33-25-27-23-22(19-14-26(3,5-2)32-16-20(19)34-23)24(30)28(25)15-18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,13-17H2,1-3H3
InChIKeyZRZUDWSAAMRWPU-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.57
Rot. Bonds10

About pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate

pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (PubChem CID 3819093) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
PubChem CID3819093
Molecular FormulaC26H32N2O4S2
Molecular Weight500.69 g/mol
Exact Mass500.18
IUPAC Namepentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3
InChIInChI=1S/C26H32N2O4S2/c1-4-6-10-13-31-21(29)17-33-25-27-23-22(19-14-26(3,5-2)32-16-20(19)34-23)24(30)28(25)15-18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,13-17H2,1-3H3
InChIKeyZRZUDWSAAMRWPU-UHFFFAOYSA-N
XLogP5.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (CID 3819093) is pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3.
What is the InChIKey of pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The InChIKey is ZRZUDWSAAMRWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-4-6-10-13-31-21(29)17-33-25-27-23-22(19-14-26(3,5-2)32-16-20(19)34-23)24(30)28(25)15-18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,13-17H2,1-3H3.
What are the key properties of pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate has a molecular weight of 500.69 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(4-benzyl-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate is sourced from PubChem (CID 3819093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).