1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C23H26N4O3S — CID 3172263

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCC3CCCO3)cc2c1
InChIInChI=1S/C23H26N4O3S/c1-29-19-6-7-21-17(11-19)10-18(22(28)26-21)15-27(14-16-4-2-8-24-12-16)23(31)25-13-20-5-3-9-30-20/h2,4,6-8,10-12,20H,3,5,9,13-15H2,1H3,(H,25,31)(H,26,28)
InChIKeyUKCXSKXWLATRMA-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.99
Rot. Bonds7

About 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3172263) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3172263
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCC3CCCO3)cc2c1
InChIInChI=1S/C23H26N4O3S/c1-29-19-6-7-21-17(11-19)10-18(22(28)26-21)15-27(14-16-4-2-8-24-12-16)23(31)25-13-20-5-3-9-30-20/h2,4,6-8,10-12,20H,3,5,9,13-15H2,1H3,(H,25,31)(H,26,28)
InChIKeyUKCXSKXWLATRMA-UHFFFAOYSA-N
XLogP2.99
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3172263) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCC3CCCO3)cc2c1.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is UKCXSKXWLATRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-19-6-7-21-17(11-19)10-18(22(28)26-21)15-27(14-16-4-2-8-24-12-16)23(31)25-13-20-5-3-9-30-20/h2,4,6-8,10-12,20H,3,5,9,13-15H2,1H3,(H,25,31)(H,26,28).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 438.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3172263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).