ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate

C26H31NO4S — CID 177418002

IUPACethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(Sc1cccc(OC)c1)C(C)(C)C
InChIInChI=1S/C26H31NO4S/c1-7-31-23(28)22-18(2)27(17-19-12-9-8-10-13-19)24(29)26(22,25(3,4)5)32-21-15-11-14-20(16-21)30-6/h8-16H,7,17H2,1-6H3/t26-/m0/s1
InChIKeyRGQHFHURNWJCOA-SANMLTNESA-N
MW453.60 g/mol
LogP5.45
Rot. Bonds7

About ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate

ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 177418002) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID177418002
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Nameethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(Sc1cccc(OC)c1)C(C)(C)C
InChIInChI=1S/C26H31NO4S/c1-7-31-23(28)22-18(2)27(17-19-12-9-8-10-13-19)24(29)26(22,25(3,4)5)32-21-15-11-14-20(16-21)30-6/h8-16H,7,17H2,1-6H3/t26-/m0/s1
InChIKeyRGQHFHURNWJCOA-SANMLTNESA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162807491
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate
CID 132500030
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11538952
diethyl 4-(3-methoxyphenyl)sulfanylpyridine-2,6-dicarboxylate
CID 2746946
ethyl 4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-4H-quinoline-3-carboxylate
CID 122181888
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate (CID 177418002) is ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(Sc1cccc(OC)c1)C(C)(C)C.
What is the InChIKey of ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is RGQHFHURNWJCOA-SANMLTNESA-N. The full InChI is InChI=1S/C26H31NO4S/c1-7-31-23(28)22-18(2)27(17-19-12-9-8-10-13-19)24(29)26(22,25(3,4)5)32-21-15-11-14-20(16-21)30-6/h8-16H,7,17H2,1-6H3/t26-/m0/s1.
What are the key properties of ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 453.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 177418002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).