3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

C23H25N3O5S — CID 3175666

IUPAC3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-29-18-6-4-17(5-7-18)24-23(32)26(8-3-9-27)13-16-10-15-11-20-21(31-14-30-20)12-19(15)25-22(16)28/h4-7,10-12,27H,2-3,8-9,13-14H2,1H3,(H,24,32)(H,25,28)
InChIKeyLHSGIHSOZPPACP-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.24
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175666) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175666
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-29-18-6-4-17(5-7-18)24-23(32)26(8-3-9-27)13-16-10-15-11-20-21(31-14-30-20)12-19(15)25-22(16)28/h4-7,10-12,27H,2-3,8-9,13-14H2,1H3,(H,24,32)(H,25,28)
InChIKeyLHSGIHSOZPPACP-UHFFFAOYSA-N
XLogP3.24
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]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

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175840
3-(4-ethoxyphenyl)-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176003
3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175616
3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176883
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137692
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149798
1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175676
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176133

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175666) is 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is LHSGIHSOZPPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-29-18-6-4-17(5-7-18)24-23(32)26(8-3-9-27)13-16-10-15-11-20-21(31-14-30-20)12-19(15)25-22(16)28/h4-7,10-12,27H,2-3,8-9,13-14H2,1H3,(H,24,32)(H,25,28).
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 455.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).