methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate

C26H22ClNO3S — CID 134944774

IUPACmethyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@]2(CSc3ccccc3C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C26H22ClNO3S/c1-31-25(30)22-21(16-7-3-2-4-8-16)26(23(28-22)17-11-13-18(27)14-12-17)15-32-20-10-6-5-9-19(20)24(26)29/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+,26+/m0/s1
InChIKeyFCNZANDDQITHHA-NZCWTCFWSA-N
MW463.99 g/mol
LogP5.28
Rot. Bonds3

About methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 134944774) has the molecular formula C26H22ClNO3S and a molecular weight of 463.99 g/mol. Its IUPAC name is methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID134944774
Molecular FormulaC26H22ClNO3S
Molecular Weight463.99 g/mol
Exact Mass463.10
IUPAC Namemethyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@]2(CSc3ccccc3C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C26H22ClNO3S/c1-31-25(30)22-21(16-7-3-2-4-8-16)26(23(28-22)17-11-13-18(27)14-12-17)15-32-20-10-6-5-9-19(20)24(26)29/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+,26+/m0/s1
InChIKeyFCNZANDDQITHHA-NZCWTCFWSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959644
methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
CID 25191943
methyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 46198162
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-chlorophenyl)-3-phenylpyrrolidine-2-carboxylate
CID 101508472
methyl (2S)-3-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
CID 70282062
tert-butyl (7Z)-7-benzylidene-1-(4-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633660
tert-butyl (7Z)-7-benzylidene-1-(3-chlorophenyl)-6-oxo-4-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633670
tert-butyl (7Z)-4-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633676
methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate
CID 45102045
methyl (2S,3R,4R,5S)-4-acetyl-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2-carboxylate
CID 45102185
ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-3-methyl-3-phenyl-4-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 101476105
methyl (2S,3R,4S,5R)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-3-phenylpyrrolidine-2-carboxylate
CID 101508473

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate (CID 134944774) is methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@]2(CSc3ccccc3C2=O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is FCNZANDDQITHHA-NZCWTCFWSA-N. The full InChI is InChI=1S/C26H22ClNO3S/c1-31-25(30)22-21(16-7-3-2-4-8-16)26(23(28-22)17-11-13-18(27)14-12-17)15-32-20-10-6-5-9-19(20)24(26)29/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+,26+/m0/s1.
What are the key properties of methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 463.99 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 134944774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).