[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea

C16H18N4O3S — CID 155092768

IUPAC[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
SMILESCOc1cc2c(OCC3CCC(=O)N3)nccc2cc1NC(N)=S
InChIInChI=1S/C16H18N4O3S/c1-22-13-7-11-9(6-12(13)20-16(17)24)4-5-18-15(11)23-8-10-2-3-14(21)19-10/h4-7,10H,2-3,8H2,1H3,(H,19,21)(H3,17,20,24)
InChIKeyYNWWUGYNYASXMG-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.56
Rot. Bonds5

About [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea

[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea (PubChem CID 155092768) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea.

Molecular Properties

Compound Name[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
PubChem CID155092768
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
SMILESCOc1cc2c(OCC3CCC(=O)N3)nccc2cc1NC(N)=S
InChIInChI=1S/C16H18N4O3S/c1-22-13-7-11-9(6-12(13)20-16(17)24)4-5-18-15(11)23-8-10-2-3-14(21)19-10/h4-7,10H,2-3,8H2,1H3,(H,19,21)(H3,17,20,24)
InChIKeyYNWWUGYNYASXMG-UHFFFAOYSA-N
XLogP1.56
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
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
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
4-ethyl-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212825
5-methoxy-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-1,2-benzothiazole-6-carboxamide
CID 164809244
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
7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde
CID 169212800
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea?
The IUPAC name of [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea (CID 155092768) is [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea.
What is the SMILES notation for [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea?
The canonical SMILES for [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea is COc1cc2c(OCC3CCC(=O)N3)nccc2cc1NC(N)=S.
What is the InChIKey of [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea?
The InChIKey is YNWWUGYNYASXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-22-13-7-11-9(6-12(13)20-16(17)24)4-5-18-15(11)23-8-10-2-3-14(21)19-10/h4-7,10H,2-3,8H2,1H3,(H,19,21)(H3,17,20,24).
What are the key properties of [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea?
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea has a molecular weight of 346.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea is sourced from PubChem (CID 155092768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).