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

C23H33ClN2O5S — CID 90720309

IUPACO-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
SMILESO=C(CCCC=CC[C@H]1C(O)CC(O)[C@@H]1COC(=S)NCc1cccc(Cl)c1)NCCO
InChIInChI=1S/C23H33ClN2O5S/c24-17-7-5-6-16(12-17)14-26-23(32)31-15-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)25-10-11-27/h1,3,5-7,12,18-21,27-29H,2,4,8-11,13-15H2,(H,25,30)(H,26,32)/t18-,19-,20?,21?/m1/s1
InChIKeyRQVWSFJBBOXNIF-HJLBWTBNSA-N
MW485.05 g/mol
LogP2.31
Rot. Bonds12

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

O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate (PubChem CID 90720309) has the molecular formula C23H33ClN2O5S and a molecular weight of 485.05 g/mol. Its IUPAC name is O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate.

Molecular Properties

Compound NameO-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
PubChem CID90720309
Molecular FormulaC23H33ClN2O5S
Molecular Weight485.05 g/mol
Exact Mass484.18
IUPAC NameO-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
SMILESO=C(CCCC=CC[C@H]1C(O)CC(O)[C@@H]1COC(=S)NCc1cccc(Cl)c1)NCCO
InChIInChI=1S/C23H33ClN2O5S/c24-17-7-5-6-16(12-17)14-26-23(32)31-15-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)25-10-11-27/h1,3,5-7,12,18-21,27-29H,2,4,8-11,13-15H2,(H,25,30)(H,26,32)/t18-,19-,20?,21?/m1/s1
InChIKeyRQVWSFJBBOXNIF-HJLBWTBNSA-N
XLogP2.31
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
CID 173220311
methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 22613238
(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
5-(carbamoylamino)-N-[(3-chlorophenyl)methyl]pentanamide
CID 9209918
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 166640031
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463

Frequently Asked Questions

What is the IUPAC name of O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
The IUPAC name of O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate (CID 90720309) is O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate.
What is the SMILES notation for O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
The canonical SMILES for O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate is O=C(CCCC=CC[C@H]1C(O)CC(O)[C@@H]1COC(=S)NCc1cccc(Cl)c1)NCCO.
What is the InChIKey of O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
The InChIKey is RQVWSFJBBOXNIF-HJLBWTBNSA-N. The full InChI is InChI=1S/C23H33ClN2O5S/c24-17-7-5-6-16(12-17)14-26-23(32)31-15-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)25-10-11-27/h1,3,5-7,12,18-21,27-29H,2,4,8-11,13-15H2,(H,25,30)(H,26,32)/t18-,19-,20?,21?/m1/s1.
What are the key properties of O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate?
O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate has a molecular weight of 485.05 g/mol, XLogP of 2.31, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate is sourced from PubChem (CID 90720309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).