[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate

C24H26N2O6S — CID 23744892

IUPAC[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cccc3ocnc23)sc2c1CCCCCC2
InChIInChI=1S/C24H26N2O6S/c1-3-30-24(29)19-15-9-6-4-5-7-12-18(15)33-22(19)26-21(27)14(2)32-23(28)16-10-8-11-17-20(16)25-13-31-17/h8,10-11,13-14H,3-7,9,12H2,1-2H3,(H,26,27)
InChIKeyLOVDJKNLJIFEGM-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.91
Rot. Bonds6

About [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate

[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23744892) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23744892
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cccc3ocnc23)sc2c1CCCCCC2
InChIInChI=1S/C24H26N2O6S/c1-3-30-24(29)19-15-9-6-4-5-7-12-18(15)33-22(19)26-21(27)14(2)32-23(28)16-10-8-11-17-20(16)25-13-31-17/h8,10-11,13-14H,3-7,9,12H2,1-2H3,(H,26,27)
InChIKeyLOVDJKNLJIFEGM-UHFFFAOYSA-N
XLogP4.91
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate 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 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860315
ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55443266
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23774317
[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916140
ethyl 2-[[(2S)-2-[4-(tetrazol-1-yl)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41319784
ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23744892) is [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cccc3ocnc23)sc2c1CCCCCC2.
What is the InChIKey of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is LOVDJKNLJIFEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-3-30-24(29)19-15-9-6-4-5-7-12-18(15)33-22(19)26-21(27)14(2)32-23(28)16-10-8-11-17-20(16)25-13-31-17/h8,10-11,13-14H,3-7,9,12H2,1-2H3,(H,26,27).
What are the key properties of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23744892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).