S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H15BrN2O5S — CID 168666801

IUPACS-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cc(N2CC(CSC(C)=O)CC2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H15BrN2O5S/c1-8(18)23-7-9-3-14(19)16(6-9)11-5-13(22-2)10(15)4-12(11)17(20)21/h4-5,9H,3,6-7H2,1-2H3
InChIKeyTYSIVUXLSFDWCY-UHFFFAOYSA-N
MW403.25 g/mol
LogP3.00
Rot. Bonds5

About S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666801) has the molecular formula C14H15BrN2O5S and a molecular weight of 403.25 g/mol. Its IUPAC name is S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666801
Molecular FormulaC14H15BrN2O5S
Molecular Weight403.25 g/mol
Exact Mass401.99
IUPAC NameS-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cc(N2CC(CSC(C)=O)CC2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H15BrN2O5S/c1-8(18)23-7-9-3-14(19)16(6-9)11-5-13(22-2)10(15)4-12(11)17(20)21/h4-5,9H,3,6-7H2,1-2H3
InChIKeyTYSIVUXLSFDWCY-UHFFFAOYSA-N
XLogP3.00
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533
1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717371
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668029
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667023
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
CID 168666921
S-[[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668132
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666801) is S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COc1cc(N2CC(CSC(C)=O)CC2=O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is TYSIVUXLSFDWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5S/c1-8(18)23-7-9-3-14(19)16(6-9)11-5-13(22-2)10(15)4-12(11)17(20)21/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 403.25 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).