pent-4-enyl (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

C27H33ClN2O5S — CID 23951518

About pent-4-enyl (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

pent-4-enyl (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 23951518) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is pent-4-enyl (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: pent-4-enyl (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: 23951518
• Molecular Formula: C27H33ClN2O5S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.18
• IUPAC Name: pent-4-enyl (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=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C27H33ClN2O5S/c1-4-6-7-15-35-26(34)21-20-16-17(3)27(36-20)22(21)24(32)30(13-14-31)23(27)25(33)29(12-5-2)19-10-8-18(28)9-11-19/h4-5,8-11,17,20-23,31H,1-2,6-7,12-16H2,3H3/t17?,20-,21+,22-,23?,27?/m0/s1
• InChIKey: NEUUJOSKHXUAOV-SIPAEQCTSA-N
• XLogP: 3.70
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (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 pent-4-enyl (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 23951518) is pent-4-enyl (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 pent-4-enyl (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 pent-4-enyl (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=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of pent-4-enyl (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 NEUUJOSKHXUAOV-SIPAEQCTSA-N. The full InChI is InChI=1S/C27H33ClN2O5S/c1-4-6-7-15-35-26(34)21-20-16-17(3)27(36-20)22(21)24(32)30(13-14-31)23(27)25(33)29(12-5-2)19-10-8-18(28)9-11-19/h4-5,8-11,17,20-23,31H,1-2,6-7,12-16H2,3H3/t17?,20-,21+,22-,23?,27?/m0/s1.

What are the key properties of pent-4-enyl (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?

pent-4-enyl (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 533.09 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (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 23951518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).