3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C24H25N3O4S — CID 1375324

IUPAC3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCc1ccccc1)OCO3
InChIInChI=1S/C24H25N3O4S/c28-23-18(9-17-10-21-22(31-15-30-21)11-20(17)26-23)13-27(14-19-7-4-8-29-19)24(32)25-12-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,32)(H,26,28)/t19-/m1/s1
InChIKeyCHYNSQDAGUSKDM-LJQANCHMSA-N
MW451.55 g/mol
LogP3.31
Rot. Bonds6

About 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1375324) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1375324
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCc1ccccc1)OCO3
InChIInChI=1S/C24H25N3O4S/c28-23-18(9-17-10-21-22(31-15-30-21)11-20(17)26-23)13-27(14-19-7-4-8-29-19)24(32)25-12-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,32)(H,26,28)/t19-/m1/s1
InChIKeyCHYNSQDAGUSKDM-LJQANCHMSA-N
XLogP3.31
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146164
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175821
3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3175761
3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146488
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146503
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328
3-benzyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176009
1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176226
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1375324) is 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCc1ccccc1)OCO3.
What is the InChIKey of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is CHYNSQDAGUSKDM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N3O4S/c28-23-18(9-17-10-21-22(31-15-30-21)11-20(17)26-23)13-27(14-19-7-4-8-29-19)24(32)25-12-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,32)(H,26,28)/t19-/m1/s1.
What are the key properties of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 451.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1375324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).