1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C22H25N3O4S — CID 3169347

IUPAC1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O4S/c1-27-17-7-6-15-10-16(21(26)24-20(15)11-17)13-25(14-19-5-3-9-29-19)22(30)23-12-18-4-2-8-28-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,30)(H,24,26)
InChIKeyBWIZTPMRJHKAEC-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.19
Rot. Bonds7

About 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3169347) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3169347
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O4S/c1-27-17-7-6-15-10-16(21(26)24-20(15)11-17)13-25(14-19-5-3-9-29-19)22(30)23-12-18-4-2-8-28-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,30)(H,24,26)
InChIKeyBWIZTPMRJHKAEC-UHFFFAOYSA-N
XLogP3.19
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.19
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

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172235
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1140353
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1174899
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146318
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374859
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
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

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3169347) is 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is BWIZTPMRJHKAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-27-17-7-6-15-10-16(21(26)24-20(15)11-17)13-25(14-19-5-3-9-29-19)22(30)23-12-18-4-2-8-28-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,30)(H,24,26).
What are the key properties of 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 427.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3169347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).