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

C24H30N4O3S2 — CID 102188187

IUPAC(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1N=[N+]=[N-]
InChIInChI=1S/C24H30N4O3S2/c1-4-32-24(33-5-2)20-12-9-13-28(20)23(29)18-14-21(30-3)22(15-19(18)26-27-25)31-16-17-10-7-6-8-11-17/h6-8,10-11,14-15,20,24H,4-5,9,12-13,16H2,1-3H3/t20-/m0/s1
InChIKeyDTFICQIMFMKJOX-FQEVSTJZSA-N
MW486.66 g/mol
LogP6.65
Rot. Bonds11

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

(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 102188187) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID102188187
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1N=[N+]=[N-]
InChIInChI=1S/C24H30N4O3S2/c1-4-32-24(33-5-2)20-12-9-13-28(20)23(29)18-14-21(30-3)22(15-19(18)26-27-25)31-16-17-10-7-6-8-11-17/h6-8,10-11,14-15,20,24H,4-5,9,12-13,16H2,1-3H3/t20-/m0/s1
InChIKeyDTFICQIMFMKJOX-FQEVSTJZSA-N
XLogP6.65
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone 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

[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-hydroxy-5-methoxy-2-nitrosophenyl)methanone
CID 88556317
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
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
(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
2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid
CID 126739933
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360

Frequently Asked Questions

What is the IUPAC name of (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (CID 102188187) is (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1N=[N+]=[N-].
What is the InChIKey of (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DTFICQIMFMKJOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-4-32-24(33-5-2)20-12-9-13-28(20)23(29)18-14-21(30-3)22(15-19(18)26-27-25)31-16-17-10-7-6-8-11-17/h6-8,10-11,14-15,20,24H,4-5,9,12-13,16H2,1-3H3/t20-/m0/s1.
What are the key properties of (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 486.66 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 102188187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).