3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C28H30N4O4S — CID 1137543

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1
InChIInChI=1S/C28H30N4O4S/c1-34-23-8-7-21-14-22(27(33)31-24(21)15-23)18-32(17-20-5-4-11-29-16-20)28(37)30-12-10-19-6-9-25(35-2)26(13-19)36-3/h4-9,11,13-16H,10,12,17-18H2,1-3H3,(H,30,37)(H,31,33)
InChIKeyZURJZPZZAJHXSH-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.07
Rot. Bonds10

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1137543) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1137543
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1
InChIInChI=1S/C28H30N4O4S/c1-34-23-8-7-21-14-22(27(33)31-24(21)15-23)18-32(17-20-5-4-11-29-16-20)28(37)30-12-10-19-6-9-25(35-2)26(13-19)36-3/h4-9,11,13-16H,10,12,17-18H2,1-3H3,(H,30,37)(H,31,33)
InChIKeyZURJZPZZAJHXSH-UHFFFAOYSA-N
XLogP4.07
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.07
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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3172262
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137542
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173945
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141037
3-(3-ethoxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3177069
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3172269
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134268
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3184525
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1157171
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175600
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 1137543) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZURJZPZZAJHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-34-23-8-7-21-14-22(27(33)31-24(21)15-23)18-32(17-20-5-4-11-29-16-20)28(37)30-12-10-19-6-9-25(35-2)26(13-19)36-3/h4-9,11,13-16H,10,12,17-18H2,1-3H3,(H,30,37)(H,31,33).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 518.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1137543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).