[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone

C19H27BrN2O6S — CID 67282754

IUPAC[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27BrN2O6S/c1-4-27-19(29-5-2)14-7-6-9-21(14)18(23)13-11-16(26-3)17(28-10-8-20)12-15(13)22(24)25/h11-12,14,19H,4-10H2,1-3H3/t14-,19?/m0/s1
InChIKeyDDLJGRLMAMWYOP-KTQQKIMGSA-N
MW491.40 g/mol
LogP4.10
Rot. Bonds11

About [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone

[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 67282754) has the molecular formula C19H27BrN2O6S and a molecular weight of 491.40 g/mol. Its IUPAC name is [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID67282754
Molecular FormulaC19H27BrN2O6S
Molecular Weight491.40 g/mol
Exact Mass490.08
IUPAC Name[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27BrN2O6S/c1-4-27-19(29-5-2)14-7-6-9-21(14)18(23)13-11-16(26-3)17(28-10-8-20)12-15(13)22(24)25/h11-12,14,19H,4-10H2,1-3H3/t14-,19?/m0/s1
InChIKeyDDLJGRLMAMWYOP-KTQQKIMGSA-N
XLogP4.10
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(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

[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
CID 91119596
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 91477519
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
CID 45258524
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
CID 69058479
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (CID 67282754) is [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is CCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCBr)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DDLJGRLMAMWYOP-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H27BrN2O6S/c1-4-27-19(29-5-2)14-7-6-9-21(14)18(23)13-11-16(26-3)17(28-10-8-20)12-15(13)22(24)25/h11-12,14,19H,4-10H2,1-3H3/t14-,19?/m0/s1.
What are the key properties of [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 491.40 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67282754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).