1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C24H27N3O3S — CID 1137590

IUPAC1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C24H27N3O3S/c1-16-5-8-19(9-6-16)25-24(31)27(15-21-4-3-11-30-21)14-18-12-17-7-10-20(29-2)13-22(17)26-23(18)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m0/s1
InChIKeyRUUMSZRLIPKBKE-NRFANRHFSA-N
MW437.57 g/mol
LogP4.22
Rot. Bonds6

About 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1137590) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1137590
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C24H27N3O3S/c1-16-5-8-19(9-6-16)25-24(31)27(15-21-4-3-11-30-21)14-18-12-17-7-10-20(29-2)13-22(17)26-23(18)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m0/s1
InChIKeyRUUMSZRLIPKBKE-NRFANRHFSA-N
XLogP4.22
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.22
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197
3-(3-chlorophenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137592
3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3175761
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108635
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108638
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1137590) is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RUUMSZRLIPKBKE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-5-8-19(9-6-16)25-24(31)27(15-21-4-3-11-30-21)14-18-12-17-7-10-20(29-2)13-22(17)26-23(18)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m0/s1.
What are the key properties of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.22, 6 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]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1137590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).