ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate

C25H29N3O5S — CID 178081724

IUPACethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCC3)cc1
InChIInChI=1S/C25H29N3O5S/c1-2-32-19(29)14-31-12-13-33-16-10-8-15(9-11-16)20-17-6-4-3-5-7-18(17)28-25-21(20)22(26)23(34-25)24(27)30/h8-11H,2-7,12-14,26H2,1H3,(H2,27,30)
InChIKeyGWUGPJXIPVJURQ-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.87
Rot. Bonds9

About ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate

ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate (PubChem CID 178081724) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate
PubChem CID178081724
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nameethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCC3)cc1
InChIInChI=1S/C25H29N3O5S/c1-2-32-19(29)14-31-12-13-33-16-10-8-15(9-11-16)20-17-6-4-3-5-7-18(17)28-25-21(20)22(26)23(34-25)24(27)30/h8-11H,2-7,12-14,26H2,1H3,(H2,27,30)
InChIKeyGWUGPJXIPVJURQ-UHFFFAOYSA-N
XLogP3.87
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]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

6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081700
ethyl 3-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1390732
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1315700
6-amino-8-pyridin-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081759
propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate
CID 4521248
(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-methoxyphenyl)methanone
CID 42648256
ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1069989
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 10338484
6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1201903
1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 930416
methyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 827712
butyl 3-amino-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 4521595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate (CID 178081724) is ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate is CCOC(=O)COCCOc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCC3)cc1.
What is the InChIKey of ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate?
The InChIKey is GWUGPJXIPVJURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-2-32-19(29)14-31-12-13-33-16-10-8-15(9-11-16)20-17-6-4-3-5-7-18(17)28-25-21(20)22(26)23(34-25)24(27)30/h8-11H,2-7,12-14,26H2,1H3,(H2,27,30).
What are the key properties of ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate?
ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate has a molecular weight of 483.59 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(6-amino-5-carbamoyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-yl)phenoxy]ethoxy]acetate is sourced from PubChem (CID 178081724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).