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

C30H33N3O5S — CID 3173945

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H33N3O5S/c1-35-24-9-5-21(6-10-24)18-33(19-23-16-22-8-11-25(36-2)17-26(22)32-29(23)34)30(39)31-14-13-20-7-12-27(37-3)28(15-20)38-4/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,39)(H,32,34)
InChIKeyMGKGMPSZOHWBCF-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.68
Rot. Bonds11

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 3173945) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID3173945
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H33N3O5S/c1-35-24-9-5-21(6-10-24)18-33(19-23-16-22-8-11-25(36-2)17-26(22)32-29(23)34)30(39)31-14-13-20-7-12-27(37-3)28(15-20)38-4/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,39)(H,32,34)
InChIKeyMGKGMPSZOHWBCF-UHFFFAOYSA-N
XLogP4.68
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.68
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-[(4-methoxyphenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141037
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1137543
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134268
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
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
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172236
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-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175950
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
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
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176012

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-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 3173945) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is MGKGMPSZOHWBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-35-24-9-5-21(6-10-24)18-33(19-23-16-22-8-11-25(36-2)17-26(22)32-29(23)34)30(39)31-14-13-20-7-12-27(37-3)28(15-20)38-4/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,39)(H,32,34).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 547.68 g/mol, XLogP of 4.68, 11 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-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3173945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).