pent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H33ClN2O5S — CID 23951268

IUPACpent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C27H33ClN2O5S/c1-3-5-6-17-35-26(34)21-20-12-13-27(36-20)22(21)24(32)30(15-7-16-31)23(27)25(33)29(14-4-2)19-10-8-18(28)9-11-19/h3-4,8-11,20-23,31H,1-2,5-7,12-17H2/t20-,21+,22-,23?,27?/m0/s1
InChIKeyQHZOHJBEWWNUAN-NJKQDDEASA-N
MW533.09 g/mol
LogP3.84
Rot. Bonds12

About pent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951268) 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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23951268
Molecular FormulaC27H33ClN2O5S
Molecular Weight533.09 g/mol
Exact Mass532.18
IUPAC Namepent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C27H33ClN2O5S/c1-3-5-6-17-35-26(34)21-20-12-13-27(36-20)22(21)24(32)30(15-7-16-31)23(27)25(33)29(14-4-2)19-10-8-18(28)9-11-19/h3-4,8-11,20-23,31H,1-2,5-7,12-17H2/t20-,21+,22-,23?,27?/m0/s1
InChIKeyQHZOHJBEWWNUAN-NJKQDDEASA-N
XLogP3.84
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.09
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hex-5-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752626
but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923507
hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810716
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869516
but-3-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951398
hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979232
pent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23728361
hex-5-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951699
pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083297
but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979488
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
but-3-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839388

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951268) is pent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCCO)C(=O)[C@H]13.
What is the InChIKey of pent-4-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is QHZOHJBEWWNUAN-NJKQDDEASA-N. The full InChI is InChI=1S/C27H33ClN2O5S/c1-3-5-6-17-35-26(34)21-20-12-13-27(36-20)22(21)24(32)30(15-7-16-31)23(27)25(33)29(14-4-2)19-10-8-18(28)9-11-19/h3-4,8-11,20-23,31H,1-2,5-7,12-17H2/t20-,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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 3.84, 12 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-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).