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

C17H19N3O3S — CID 874358

IUPACmethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCCC2
InChIInChI=1S/C17H19N3O3S/c1-23-17(22)14-11-6-4-2-3-5-7-13(11)24-16(14)20-15(21)12-10-18-8-9-19-12/h8-10H,2-7H2,1H3,(H,20,21)
InChIKeyLSYMIJWDYVKANK-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.24
Rot. Bonds3

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

methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 874358) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID874358
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCCC2
InChIInChI=1S/C17H19N3O3S/c1-23-17(22)14-11-6-4-2-3-5-7-13(11)24-16(14)20-15(21)12-10-18-8-9-19-12/h8-10H,2-7H2,1H3,(H,20,21)
InChIKeyLSYMIJWDYVKANK-UHFFFAOYSA-N
XLogP3.24
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 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
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
[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985595
1-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)pyridin-1-ium chloride
CID 16192696
[2-[[3-Ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 24982355

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 874358) is methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is LSYMIJWDYVKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-23-17(22)14-11-6-4-2-3-5-7-13(11)24-16(14)20-15(21)12-10-18-8-9-19-12/h8-10H,2-7H2,1H3,(H,20,21).
What are the key properties of methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 874358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).