[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone

C17H24N2O4S2 — CID 88556317

IUPAC[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(O)cc1N=O
InChIInChI=1S/C17H24N2O4S2/c1-4-24-17(25-5-2)13-7-6-8-19(13)16(21)11-9-15(23-3)14(20)10-12(11)18-22/h9-10,13,17,20H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyGHTYTCMCVTVIBE-ZDUSSCGKSA-N
MW384.52 g/mol
LogP4.24
Rot. Bonds8

About [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone

[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone (PubChem CID 88556317) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone
PubChem CID88556317
Molecular FormulaC17H24N2O4S2
Molecular Weight384.52 g/mol
Exact Mass384.12
IUPAC Name[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(O)cc1N=O
InChIInChI=1S/C17H24N2O4S2/c1-4-24-17(25-5-2)13-7-6-8-19(13)16(21)11-9-15(23-3)14(20)10-12(11)18-22/h9-10,13,17,20H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyGHTYTCMCVTVIBE-ZDUSSCGKSA-N
XLogP4.24
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 102188187
2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate
CID 101343062
methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
CID 101111489
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 10815788
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 58584404
(6aS)-3-[3-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 12016549
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone?
The IUPAC name of [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone (CID 88556317) is [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone.
What is the SMILES notation for [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone?
The canonical SMILES for [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(O)cc1N=O.
What is the InChIKey of [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone?
The InChIKey is GHTYTCMCVTVIBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-4-24-17(25-5-2)13-7-6-8-19(13)16(21)11-9-15(23-3)14(20)10-12(11)18-22/h9-10,13,17,20H,4-8H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone?
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone has a molecular weight of 384.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone is sourced from PubChem (CID 88556317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).