ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C23H31NO3S — CID 68905944

IUPACethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCCCC2
InChIInChI=1S/C23H31NO3S/c1-2-27-21(25)19-17-7-5-3-4-6-8-18(17)28-20(19)24-22(26)23-12-14-9-15(13-23)11-16(23)10-14/h14-16H,2-13H2,1H3,(H,24,26)
InChIKeyHLXXSICTJKPEDX-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.35
Rot. Bonds4

About ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 68905944) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID68905944
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Nameethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCCCC2
InChIInChI=1S/C23H31NO3S/c1-2-27-21(25)19-17-7-5-3-4-6-8-18(17)28-20(19)24-22(26)23-12-14-9-15(13-23)11-16(23)10-14/h14-16H,2-13H2,1H3,(H,24,26)
InChIKeyHLXXSICTJKPEDX-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 68908736
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
CID 68906801
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676249
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98121156
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 68905944) is ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is HLXXSICTJKPEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-2-27-21(25)19-17-7-5-3-4-6-8-18(17)28-20(19)24-22(26)23-12-14-9-15(13-23)11-16(23)10-14/h14-16H,2-13H2,1H3,(H,24,26).
What are the key properties of ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 401.57 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 68905944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).