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

C24H27N3O3S — CID 1137649

IUPAC1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccc2cc(CN(C(=S)Nc3ccccc3OC)C3CCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C24H27N3O3S/c1-29-19-12-11-16-13-17(23(28)25-21(16)14-19)15-27(18-7-3-4-8-18)24(31)26-20-9-5-6-10-22(20)30-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,25,28)(H,26,31)
InChIKeyZSQYKCSENUOYIB-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.69
Rot. Bonds6

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

1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 1137649) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
PubChem CID1137649
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccc2cc(CN(C(=S)Nc3ccccc3OC)C3CCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C24H27N3O3S/c1-29-19-12-11-16-13-17(23(28)25-21(16)14-19)15-27(18-7-3-4-8-18)24(31)26-20-9-5-6-10-22(20)30-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,25,28)(H,26,31)
InChIKeyZSQYKCSENUOYIB-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
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

methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 652123
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1140378
1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141930
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194801
3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137792
methyl 2-[[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175707
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1137416
3-(4-chlorophenyl)-1-cyclohexyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430768
1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea (CID 1137649) is 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea is COc1ccc2cc(CN(C(=S)Nc3ccccc3OC)C3CCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is ZSQYKCSENUOYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-29-19-12-11-16-13-17(23(28)25-21(16)14-19)15-27(18-7-3-4-8-18)24(31)26-20-9-5-6-10-22(20)30-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,25,28)(H,26,31).
What are the key properties of 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 1137649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).