1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C28H27N3O5S — CID 1137692

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H27N3O5S/c1-3-34-22-9-6-21(7-10-22)29-28(37)31(15-18-4-11-25-26(12-18)36-17-35-25)16-20-13-19-5-8-23(33-2)14-24(19)30-27(20)32/h4-14H,3,15-17H2,1-2H3,(H,29,37)(H,30,32)
InChIKeyOXFMZKFRYACZNW-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.06
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1137692) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1137692
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H27N3O5S/c1-3-34-22-9-6-21(7-10-22)29-28(37)31(15-18-4-11-25-26(12-18)36-17-35-25)16-20-13-19-5-8-23(33-2)14-24(19)30-27(20)32/h4-14H,3,15-17H2,1-2H3,(H,29,37)(H,30,32)
InChIKeyOXFMZKFRYACZNW-UHFFFAOYSA-N
XLogP5.06
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149594
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-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175666
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1166336
3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea
CID 1171804
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1134184
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137496
3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175963
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134032

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1137692) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is OXFMZKFRYACZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-3-34-22-9-6-21(7-10-22)29-28(37)31(15-18-4-11-25-26(12-18)36-17-35-25)16-20-13-19-5-8-23(33-2)14-24(19)30-27(20)32/h4-14H,3,15-17H2,1-2H3,(H,29,37)(H,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 517.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1137692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).