ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866983) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23866983
Molecular Formula	C24H29ClN2O5S
Molecular Weight	493.03 g/mol
Exact Mass	492.15
IUPAC Name	ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)c1ccc(Cl)cc1
InChI	InChI=1S/C24H29ClN2O5S/c1-4-10-26(16-8-6-15(25)7-9-16)22(30)20-24-14(3)13-17(33-24)18(23(31)32-5-2)19(24)21(29)27(20)11-12-28/h4,6-9,14,17-20,28H,1,5,10-13H2,2-3H3/t14?,17-,18+,19-,20?,24?/m0/s1
InChIKey	FZNYQZWLCIHXLH-QDGPRYKQSA-N
XLogP	2.75
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866983) is ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)c1ccc(Cl)cc1.

What is the InChIKey of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is FZNYQZWLCIHXLH-QDGPRYKQSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-4-10-26(16-8-6-15(25)7-9-16)22(30)20-24-14(3)13-17(33-24)18(23(31)32-5-2)19(24)21(29)27(20)11-12-28/h4,6-9,14,17-20,28H,1,5,10-13H2,2-3H3/t14?,17-,18+,19-,20?,24?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 493.03 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).