(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one

C23H23ClFNO4S — CID 88934560

IUPAC(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one
SMILESCOCCC[C@@]1(C)NC(=O)C(c2cc(-c3ccc(F)cc3)ccc2Cl)=C1OC(=S)OC
InChIInChI=1S/C23H23ClFNO4S/c1-23(11-4-12-28-2)20(30-22(31)29-3)19(21(27)26-23)17-13-15(7-10-18(17)24)14-5-8-16(25)9-6-14/h5-10,13H,4,11-12H2,1-3H3,(H,26,27)/t23-/m1/s1
InChIKeyUQWRUOKNRDDTBA-HSZRJFAPSA-N
MW463.96 g/mol
LogP5.12
Rot. Bonds7

About (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one

(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one (PubChem CID 88934560) has the molecular formula C23H23ClFNO4S and a molecular weight of 463.96 g/mol. Its IUPAC name is (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one
PubChem CID88934560
Molecular FormulaC23H23ClFNO4S
Molecular Weight463.96 g/mol
Exact Mass463.10
IUPAC Name(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one
SMILESCOCCC[C@@]1(C)NC(=O)C(c2cc(-c3ccc(F)cc3)ccc2Cl)=C1OC(=S)OC
InChIInChI=1S/C23H23ClFNO4S/c1-23(11-4-12-28-2)20(30-22(31)29-3)19(21(27)26-23)17-13-15(7-10-18(17)24)14-5-8-16(25)9-6-14/h5-10,13H,4,11-12H2,1-3H3,(H,26,27)/t23-/m1/s1
InChIKeyUQWRUOKNRDDTBA-HSZRJFAPSA-N
XLogP5.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one?
The IUPAC name of (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one (CID 88934560) is (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one.
What is the SMILES notation for (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one?
The canonical SMILES for (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one is COCCC[C@@]1(C)NC(=O)C(c2cc(-c3ccc(F)cc3)ccc2Cl)=C1OC(=S)OC.
What is the InChIKey of (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one?
The InChIKey is UQWRUOKNRDDTBA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23ClFNO4S/c1-23(11-4-12-28-2)20(30-22(31)29-3)19(21(27)26-23)17-13-15(7-10-18(17)24)14-5-8-16(25)9-6-14/h5-10,13H,4,11-12H2,1-3H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one?
(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one has a molecular weight of 463.96 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one is sourced from PubChem (CID 88934560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).