O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate

C23H33ClN2O4S — CID 173220311

IUPACO-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
SMILESCCNC(=O)CCCC=CC[C@@H]1[C@@H](COC(=S)NCc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H33ClN2O4S/c1-2-25-22(29)11-6-4-3-5-10-18-19(21(28)13-20(18)27)15-30-23(31)26-14-16-8-7-9-17(24)12-16/h3,5,7-9,12,18-21,27-28H,2,4,6,10-11,13-15H2,1H3,(H,25,29)(H,26,31)/t18-,19-,20+,21-/m1/s1
InChIKeyHQCNDENIWUCDAI-MXEMCNAFSA-N
MW469.05 g/mol
LogP3.34
Rot. Bonds11

About O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate

O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate (PubChem CID 173220311) has the molecular formula C23H33ClN2O4S and a molecular weight of 469.05 g/mol. Its IUPAC name is O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate.

Molecular Properties

Compound NameO-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
PubChem CID173220311
Molecular FormulaC23H33ClN2O4S
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC NameO-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
SMILESCCNC(=O)CCCC=CC[C@@H]1[C@@H](COC(=S)NCc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H33ClN2O4S/c1-2-25-22(29)11-6-4-3-5-10-18-19(21(28)13-20(18)27)15-30-23(31)26-14-16-8-7-9-17(24)12-16/h3,5,7-9,12,18-21,27-28H,2,4,6,10-11,13-15H2,1H3,(H,25,29)(H,26,31)/t18-,19-,20+,21-/m1/s1
InChIKeyHQCNDENIWUCDAI-MXEMCNAFSA-N
XLogP3.34
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.05
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate with MolForge

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Related Compounds

O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
CID 90720309
methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 22613238
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]-N-ethylhept-5-enamide
CID 139246889
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(3-chlorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(dihydroxyamino)oxypropyl]hept-5-enamide
CID 89068965
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide
CID 123551425
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240

Frequently Asked Questions

What is the IUPAC name of O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
The IUPAC name of O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate (CID 173220311) is O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate.
What is the SMILES notation for O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
The canonical SMILES for O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate is CCNC(=O)CCCC=CC[C@@H]1[C@@H](COC(=S)NCc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
The InChIKey is HQCNDENIWUCDAI-MXEMCNAFSA-N. The full InChI is InChI=1S/C23H33ClN2O4S/c1-2-25-22(29)11-6-4-3-5-10-18-19(21(28)13-20(18)27)15-30-23(31)26-14-16-8-7-9-17(24)12-16/h3,5,7-9,12,18-21,27-28H,2,4,6,10-11,13-15H2,1H3,(H,25,29)(H,26,31)/t18-,19-,20+,21-/m1/s1.
What are the key properties of O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate has a molecular weight of 469.05 g/mol, XLogP of 3.34, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate is sourced from PubChem (CID 173220311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).