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

C18H21N3O3S — CID 1022860

IUPACethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCCC2
InChIInChI=1S/C18H21N3O3S/c1-2-24-18(23)15-12-7-5-3-4-6-8-14(12)25-17(15)21-16(22)13-11-19-9-10-20-13/h9-11H,2-8H2,1H3,(H,21,22)
InChIKeyCWCIHZRTSQIGSO-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.63
Rot. Bonds4

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

ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 1022860) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID1022860
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCCC2
InChIInChI=1S/C18H21N3O3S/c1-2-24-18(23)15-12-7-5-3-4-6-8-14(12)25-17(15)21-16(22)13-11-19-9-10-20-13/h9-11H,2-8H2,1H3,(H,21,22)
InChIKeyCWCIHZRTSQIGSO-UHFFFAOYSA-N
XLogP3.63
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2413606
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2684835
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
Isopropyl 4-(3-methylphenyl)-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225702
3-((3-(Ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)pyrazine-2-carboxylic acid
CID 3535870
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950002
Dimethyl 3-methyl-5-[(2-pyrazinylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 897880
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 1022860) is ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is CWCIHZRTSQIGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-24-18(23)15-12-7-5-3-4-6-8-14(12)25-17(15)21-16(22)13-11-19-9-10-20-13/h9-11H,2-8H2,1H3,(H,21,22).
What are the key properties of ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1022860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).