ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate

C21H25N3O6S — CID 155435657

IUPACethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
SMILESCCSOC(=O)c1cncnc1OC[C@@H]1CCC(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-4-31-30-21(26)17-10-22-13-23-20(17)29-12-15-6-8-19(25)24(15)11-14-5-7-16(27-2)9-18(14)28-3/h5,7,9-10,13,15H,4,6,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyGGLPOKMECJMHLT-HNNXBMFYSA-N
MW447.51 g/mol
LogP2.89
Rot. Bonds10

About ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate

ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate (PubChem CID 155435657) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
PubChem CID155435657
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
SMILESCCSOC(=O)c1cncnc1OC[C@@H]1CCC(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-4-31-30-21(26)17-10-22-13-23-20(17)29-12-15-6-8-19(25)24(15)11-14-5-7-16(27-2)9-18(14)28-3/h5,7,9-10,13,15H,4,6,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyGGLPOKMECJMHLT-HNNXBMFYSA-N
XLogP2.89
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
The IUPAC name of ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate (CID 155435657) is ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate.
What is the SMILES notation for ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
The canonical SMILES for ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate is CCSOC(=O)c1cncnc1OC[C@@H]1CCC(=O)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
The InChIKey is GGLPOKMECJMHLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-31-30-21(26)17-10-22-13-23-20(17)29-12-15-6-8-19(25)24(15)11-14-5-7-16(27-2)9-18(14)28-3/h5,7,9-10,13,15H,4,6,8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 155435657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).