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

C23H28N2O5S — CID 23916380

IUPAC[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2cccnc2)sc2c1CCCCCC2
InChIInChI=1S/C23H28N2O5S/c1-3-17(30-22(27)15-10-9-13-24-14-15)20(26)25-21-19(23(28)29-4-2)16-11-7-5-6-8-12-18(16)31-21/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H,25,26)
InChIKeyOCJNPOJBEYTQMU-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.55
Rot. Bonds7

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

[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate (PubChem CID 23916380) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
PubChem CID23916380
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2cccnc2)sc2c1CCCCCC2
InChIInChI=1S/C23H28N2O5S/c1-3-17(30-22(27)15-10-9-13-24-14-15)20(26)25-21-19(23(28)29-4-2)16-11-7-5-6-8-12-18(16)31-21/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H,25,26)
InChIKeyOCJNPOJBEYTQMU-UHFFFAOYSA-N
XLogP4.55
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23774317
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465
ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43907327
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92647299
ethyl 2-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42082917
ethyl 4-methyl-2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3372361
[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
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23745134
(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 41397640

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-oxobutan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate (CID 23916380) is [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2cccnc2)sc2c1CCCCCC2.
What is the InChIKey of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The InChIKey is OCJNPOJBEYTQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-17(30-22(27)15-10-9-13-24-14-15)20(26)25-21-19(23(28)29-4-2)16-11-7-5-6-8-12-18(16)31-21/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H,25,26).
What are the key properties of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-oxobutan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23916380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).