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

C26H27N3O2S2 — CID 1141557

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C26H27N3O2S2/c1-4-31-21-9-7-20(8-10-21)27-26(32)29(16-22-6-5-11-33-22)15-19-14-23-18(3)12-17(2)13-24(23)28-25(19)30/h5-14H,4,15-16H2,1-3H3,(H,27,32)(H,28,30)
InChIKeySKFMVPYNROEPSV-UHFFFAOYSA-N
MW477.66 g/mol
LogP6.00
Rot. Bonds7

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

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141557) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141557
Molecular FormulaC26H27N3O2S2
Molecular Weight477.66 g/mol
Exact Mass477.15
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C26H27N3O2S2/c1-4-31-21-9-7-20(8-10-21)27-26(32)29(16-22-6-5-11-33-22)15-19-14-23-18(3)12-17(2)13-24(23)28-25(19)30/h5-14H,4,15-16H2,1-3H3,(H,27,32)(H,28,30)
InChIKeySKFMVPYNROEPSV-UHFFFAOYSA-N
XLogP6.00
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea with MolForge

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Related Compounds

3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174018
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3173903
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1133569
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 3171830
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1462525
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]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141662
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
CID 3173997
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
CID 3174093
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283

Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1141557) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is SKFMVPYNROEPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-4-31-21-9-7-20(8-10-21)27-26(32)29(16-22-6-5-11-33-22)15-19-14-23-18(3)12-17(2)13-24(23)28-25(19)30/h5-14H,4,15-16H2,1-3H3,(H,27,32)(H,28,30).
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 477.66 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).