7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C19H22N2O5S — CID 143226753

IUPAC7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(SCCOCCNC=O)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C19H22N2O5S/c1-12-2-3-13-8-14(27-7-6-26-5-4-20-11-22)9-15-17(13)21(12)10-16(18(15)23)19(24)25/h8-12H,2-7H2,1H3,(H,20,22)(H,24,25)
InChIKeyVCNDMVXMEXUAJC-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.06
Rot. Bonds9

About 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 143226753) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
PubChem CID143226753
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(SCCOCCNC=O)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C19H22N2O5S/c1-12-2-3-13-8-14(27-7-6-26-5-4-20-11-22)9-15-17(13)21(12)10-16(18(15)23)19(24)25/h8-12H,2-7H2,1H3,(H,20,22)(H,24,25)
InChIKeyVCNDMVXMEXUAJC-UHFFFAOYSA-N
XLogP2.06
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2-formyloxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 87629462
7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid
CID 68941954
7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68938631
7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68923473
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
1-cyclopropyl-7-(dimethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 68798582
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 53376047
8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
CID 70531830
7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
CID 19065028
7-fluoro-12-methyl-4-oxo-N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 167813281
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The IUPAC name of 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 143226753) is 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The canonical SMILES for 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is CC1CCc2cc(SCCOCCNC=O)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The InChIKey is VCNDMVXMEXUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12-2-3-13-8-14(27-7-6-26-5-4-20-11-22)9-15-17(13)21(12)10-16(18(15)23)19(24)25/h8-12H,2-7H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 143226753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).