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

C28H27N3O4S — CID 1149594

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C28H27N3O4S/c1-3-19-6-4-5-7-23(19)30-28(36)31(15-18-8-11-25-26(12-18)35-17-34-25)16-21-13-20-9-10-22(33-2)14-24(20)29-27(21)32/h4-14H,3,15-17H2,1-2H3,(H,29,32)(H,30,36)
InChIKeyLDHSLFVBZMRBHV-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.23
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1149594) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1149594
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C28H27N3O4S/c1-3-19-6-4-5-7-23(19)30-28(36)31(15-18-8-11-25-26(12-18)35-17-34-25)16-21-13-20-9-10-22(33-2)14-24(20)29-27(21)32/h4-14H,3,15-17H2,1-2H3,(H,29,32)(H,30,36)
InChIKeyLDHSLFVBZMRBHV-UHFFFAOYSA-N
XLogP5.23
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137692
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449352
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)-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)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175961
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1140378
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149944
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1375199
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1141326

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1149594) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCc1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is LDHSLFVBZMRBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-3-19-6-4-5-7-23(19)30-28(36)31(15-18-8-11-25-26(12-18)35-17-34-25)16-21-13-20-9-10-22(33-2)14-24(20)29-27(21)32/h4-14H,3,15-17H2,1-2H3,(H,29,32)(H,30,36).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 501.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1149594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).