ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate

C23H36N2O4S2 — CID 123408809

IUPACethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CC(C2CCCCC2)SC1NC(=O)C1CSC2CCCCC21
InChIInChI=1S/C23H36N2O4S2/c1-2-29-23(28)25-20(26)16-12-19(14-8-4-3-5-9-14)31-22(16)24-21(27)17-13-30-18-11-7-6-10-15(17)18/h14-19,22H,2-13H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyVTPKFMCPOGNOCG-UHFFFAOYSA-N
MW468.69 g/mol
LogP4.33
Rot. Bonds5

About ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate

ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate (PubChem CID 123408809) has the molecular formula C23H36N2O4S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate
PubChem CID123408809
Molecular FormulaC23H36N2O4S2
Molecular Weight468.69 g/mol
Exact Mass468.21
IUPAC Nameethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CC(C2CCCCC2)SC1NC(=O)C1CSC2CCCCC21
InChIInChI=1S/C23H36N2O4S2/c1-2-29-23(28)25-20(26)16-12-19(14-8-4-3-5-9-14)31-22(16)24-21(27)17-13-30-18-11-7-6-10-15(17)18/h14-19,22H,2-13H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyVTPKFMCPOGNOCG-UHFFFAOYSA-N
XLogP4.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate (CID 123408809) is ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CC(C2CCCCC2)SC1NC(=O)C1CSC2CCCCC21.
What is the InChIKey of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate?
The InChIKey is VTPKFMCPOGNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S2/c1-2-29-23(28)25-20(26)16-12-19(14-8-4-3-5-9-14)31-22(16)24-21(27)17-13-30-18-11-7-6-10-15(17)18/h14-19,22H,2-13H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate?
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate has a molecular weight of 468.69 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonylamino)-5-cyclohexylthiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123408809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).