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

C25H30N2O4S2 — CID 3761736

IUPACpentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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)n1-c1ccccc1)CC(C)(CC)OC3
InChIInChI=1S/C25H30N2O4S2/c1-4-6-10-13-30-20(28)16-32-24-26-22-21(23(29)27(24)17-11-8-7-9-12-17)18-14-25(3,5-2)31-15-19(18)33-22/h7-9,11-12H,4-6,10,13-16H2,1-3H3
InChIKeyATWACYLXDBJWRM-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.51
Rot. Bonds9

About pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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 3761736) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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-[(12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
PubChem CID3761736
Molecular FormulaC25H30N2O4S2
Molecular Weight486.66 g/mol
Exact Mass486.16
IUPAC Namepentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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)n1-c1ccccc1)CC(C)(CC)OC3
InChIInChI=1S/C25H30N2O4S2/c1-4-6-10-13-30-20(28)16-32-24-26-22-21(23(29)27(24)17-11-8-7-9-12-17)18-14-25(3,5-2)31-15-19(18)33-22/h7-9,11-12H,4-6,10,13-16H2,1-3H3
InChIKeyATWACYLXDBJWRM-UHFFFAOYSA-N
XLogP5.51
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl {[6,6-dimethyl-3-(2-methyl-2-propenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1130139
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105201
Diethyl 3-methyl-5-(2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 2155204
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
6-Ethyl-1,6-dimethyl-3-phenyl-1,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4-dione
CID 3520069
3-benzyl-6-ethyl-6-methyl-2-((2-methylallyl)thio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3760518
3-Benzyl-6-ethyl-6-methyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-o ne
CID 3804419
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100
Methyl 3-amino-5-methyl-2-({[methyl(phenyl)carbamoyl]methyl}sulfanyl)-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 6622203
3-(3-Bromophenyl)-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-D]pyrimidin-4-one
CID 15991303

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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-[(12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (CID 3761736) is pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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)n1-c1ccccc1)CC(C)(CC)OC3.
What is the InChIKey of pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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 ATWACYLXDBJWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S2/c1-4-6-10-13-30-20(28)16-32-24-26-22-21(23(29)27(24)17-11-8-7-9-12-17)18-14-25(3,5-2)31-15-19(18)33-22/h7-9,11-12H,4-6,10,13-16H2,1-3H3.
What are the key properties of pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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 486.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(12-ethyl-12-methyl-3-oxo-4-phenyl-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 3761736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).