[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

C24H28N2O4S2 — CID 121281221

IUPAC[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
SMILESCCC1CCc2c(sc(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)c2-c2nc(C)cs2)C1
InChIInChI=1S/C24H28N2O4S2/c1-3-13-4-9-16-17(10-13)32-23(19(16)22-25-12(2)11-31-22)26-21(27)18-14-5-7-15(8-6-14)20(18)30-24(28)29/h11,13-15H,3-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHJHFCDISYVYFTI-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.40
Rot. Bonds5

About [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (PubChem CID 121281221) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
PubChem CID121281221
Molecular FormulaC24H28N2O4S2
Molecular Weight472.63 g/mol
Exact Mass472.15
IUPAC Name[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
SMILESCCC1CCc2c(sc(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)c2-c2nc(C)cs2)C1
InChIInChI=1S/C24H28N2O4S2/c1-3-13-4-9-16-17(10-13)32-23(19(16)22-25-12(2)11-31-22)26-21(27)18-14-5-7-15(8-6-14)20(18)30-24(28)29/h11,13-15H,3-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHJHFCDISYVYFTI-UHFFFAOYSA-N
XLogP6.40
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
The IUPAC name of [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (CID 121281221) is [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.
What is the SMILES notation for [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
The canonical SMILES for [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is CCC1CCc2c(sc(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)c2-c2nc(C)cs2)C1.
What is the InChIKey of [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
The InChIKey is HJHFCDISYVYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c1-3-13-4-9-16-17(10-13)32-23(19(16)22-25-12(2)11-31-22)26-21(27)18-14-5-7-15(8-6-14)20(18)30-24(28)29/h11,13-15H,3-10H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?
[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate has a molecular weight of 472.63 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is sourced from PubChem (CID 121281221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).