ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate

C32H25N3O3S2 — CID 177256096

IUPACethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)c2sc3nc(-c4ccccc4)cc(-c4ccc(OC)cc4)c3c2n1
InChIInChI=1S/C32H25N3O3S2/c1-3-38-26(36)19-39-32-34-28(22-12-8-5-9-13-22)30-29(35-32)27-24(20-14-16-23(37-2)17-15-20)18-25(33-31(27)40-30)21-10-6-4-7-11-21/h4-18H,3,19H2,1-2H3
InChIKeyFJNHBEJOQMDUGX-UHFFFAOYSA-N
MW563.70 g/mol
LogP7.90
Rot. Bonds8

About ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate

ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate (PubChem CID 177256096) has the molecular formula C32H25N3O3S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate
PubChem CID177256096
Molecular FormulaC32H25N3O3S2
Molecular Weight563.70 g/mol
Exact Mass563.13
IUPAC Nameethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)c2sc3nc(-c4ccccc4)cc(-c4ccc(OC)cc4)c3c2n1
InChIInChI=1S/C32H25N3O3S2/c1-3-38-26(36)19-39-32-34-28(22-12-8-5-9-13-22)30-29(35-32)27-24(20-14-16-23(37-2)17-15-20)18-25(33-31(27)40-30)21-10-6-4-7-11-21/h4-18H,3,19H2,1-2H3
InChIKeyFJNHBEJOQMDUGX-UHFFFAOYSA-N
XLogP7.90
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-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

ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 132557187
3-amino-N-benzyl-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830081
ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 2963012
ethyl 3-[[2-(4-methylphenoxy)acetyl]amino]-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
CID 171980571
6-(4-methoxyphenyl)-2-methylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
CID 3332648
3-amino-N-(2,4-dimethoxyphenyl)-6-(4-ethoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3133270
3-amino-4,6-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 984123
3-amino-4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23886209
[3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1147313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate (CID 177256096) is ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccccc2)c2sc3nc(-c4ccccc4)cc(-c4ccc(OC)cc4)c3c2n1.
What is the InChIKey of ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate?
The InChIKey is FJNHBEJOQMDUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O3S2/c1-3-38-26(36)19-39-32-34-28(22-12-8-5-9-13-22)30-29(35-32)27-24(20-14-16-23(37-2)17-15-20)18-25(33-31(27)40-30)21-10-6-4-7-11-21/h4-18H,3,19H2,1-2H3.
What are the key properties of ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate?
ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate has a molecular weight of 563.70 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate is sourced from PubChem (CID 177256096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).