7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid

C16H16N2O4S — CID 142580683

IUPAC7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(=O)S
InChIInChI=1S/C16H16N2O4S/c1-21-13-7-11-9(6-12(13)16(20)23)4-5-17-15(11)22-8-10-2-3-14(19)18-10/h4-7,10H,2-3,8H2,1H3,(H,18,19)(H,20,23)/t10-/m0/s1
InChIKeyMEYOWFLNAKYQJK-JTQLQIEISA-N
MW332.38 g/mol
LogP1.97
Rot. Bonds5

About 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid

7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid (PubChem CID 142580683) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid.

Molecular Properties

Compound Name7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
PubChem CID142580683
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(=O)S
InChIInChI=1S/C16H16N2O4S/c1-21-13-7-11-9(6-12(13)16(20)23)4-5-17-15(11)22-8-10-2-3-14(19)18-10/h4-7,10H,2-3,8H2,1H3,(H,18,19)(H,20,23)/t10-/m0/s1
InChIKeyMEYOWFLNAKYQJK-JTQLQIEISA-N
XLogP1.97
TPSA77.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503
5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydroimidazo[4,5-g]isoquinolin-2-one
CID 142580621
5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 123341337
4-ethyl-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212825
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972613
7-methoxy-1-[[(2S,4S)-4-(oxetan-3-yl)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414738
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
5-methoxy-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-1,2-benzothiazole-6-carboxamide
CID 164809244
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid?
The IUPAC name of 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid (CID 142580683) is 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid.
What is the SMILES notation for 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid?
The canonical SMILES for 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid is COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(=O)S.
What is the InChIKey of 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid?
The InChIKey is MEYOWFLNAKYQJK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-21-13-7-11-9(6-12(13)16(20)23)4-5-17-15(11)22-8-10-2-3-14(19)18-10/h4-7,10H,2-3,8H2,1H3,(H,18,19)(H,20,23)/t10-/m0/s1.
What are the key properties of 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid?
7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid has a molecular weight of 332.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid is sourced from PubChem (CID 142580683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).