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

C22H25N3O3S2 — CID 3174028

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1
InChIInChI=1S/C22H25N3O3S2/c1-27-17-6-7-20-15(11-17)10-16(21(26)24-20)13-25(14-19-5-3-9-30-19)22(29)23-12-18-4-2-8-28-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,29)(H,24,26)
InChIKeyJRZGSODQOHESPX-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.65
Rot. Bonds7

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

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3174028) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3174028
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1
InChIInChI=1S/C22H25N3O3S2/c1-27-17-6-7-20-15(11-17)10-16(21(26)24-20)13-25(14-19-5-3-9-30-19)22(29)23-12-18-4-2-8-28-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,29)(H,24,26)
InChIKeyJRZGSODQOHESPX-UHFFFAOYSA-N
XLogP3.65
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Furan-2-ylmethyl-1-(6-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-thiophen-2-ylmethyl-thiourea
CID 1141373
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 946539
1-(6-Ethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-ethyl-1-thiophen-2-ylmethyl-thiourea
CID 1141652
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-thiophen-2-ylmethyl-3-p-tolyl-thiourea
CID 1149957
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 1149974
1-(7-Methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-thiophen-2-ylmethyl-thiourea
CID 1375190
Thiophene-2-carboxylic acid (2-hydroxy-ethyl)-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amide
CID 1459022
1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172252
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3172324
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3174113
3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3176274
1-(6-Methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-thiophen-2-ylmethyl-thiourea
CID 1141621

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 3174028) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JRZGSODQOHESPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-27-17-6-7-20-15(11-17)10-16(21(26)24-20)13-25(14-19-5-3-9-30-19)22(29)23-12-18-4-2-8-28-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,29)(H,24,26).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 443.59 g/mol, XLogP of 3.65, 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-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3174028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).