1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea

C28H29N3O3S — CID 1141326

IUPAC1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESCOc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O3S/c1-19(21-7-5-4-6-8-21)29-28(35)31(17-20-9-12-24(33-2)13-10-20)18-23-15-22-11-14-25(34-3)16-26(22)30-27(23)32/h4-16,19H,17-18H2,1-3H3,(H,29,35)(H,30,32)/t19-/m1/s1
InChIKeyPJWZNJCKSVMZCK-LJQANCHMSA-N
MW487.63 g/mol
LogP5.18
Rot. Bonds8

About 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 1141326) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID1141326
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESCOc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O3S/c1-19(21-7-5-4-6-8-21)29-28(35)31(17-20-9-12-24(33-2)13-10-20)18-23-15-22-11-14-25(34-3)16-26(22)30-27(23)32/h4-16,19H,17-18H2,1-3H3,(H,29,35)(H,30,32)/t19-/m1/s1
InChIKeyPJWZNJCKSVMZCK-LJQANCHMSA-N
XLogP5.18
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40602230
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1141067
1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171320
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172273
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 7108657
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40595015
1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40599331
3-(7-methoxy-2-oxo-1H-quinolin-3-yl)-N-(1-phenylethyl)propanamide
CID 110298844
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1137885

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea (CID 1141326) is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea is COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is PJWZNJCKSVMZCK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(21-7-5-4-6-8-21)29-28(35)31(17-20-9-12-24(33-2)13-10-20)18-23-15-22-11-14-25(34-3)16-26(22)30-27(23)32/h4-16,19H,17-18H2,1-3H3,(H,29,35)(H,30,32)/t19-/m1/s1.
What are the key properties of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 487.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 1141326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).