1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C23H27N3O4S — CID 1140353

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C23H27N3O4S/c1-2-28-18-7-8-21-16(12-18)11-17(22(27)25-21)14-26(15-20-6-4-10-30-20)23(31)24-13-19-5-3-9-29-19/h4,6-8,10-12,19H,2-3,5,9,13-15H2,1H3,(H,24,31)(H,25,27)/t19-/m0/s1
InChIKeyGBHCFGOINJHPSQ-IBGZPJMESA-N
MW441.55 g/mol
LogP3.58
Rot. Bonds8

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1140353) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1140353
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C23H27N3O4S/c1-2-28-18-7-8-21-16(12-18)11-17(22(27)25-21)14-26(15-20-6-4-10-30-20)23(31)24-13-19-5-3-9-29-19/h4,6-8,10-12,19H,2-3,5,9,13-15H2,1H3,(H,24,31)(H,25,27)/t19-/m0/s1
InChIKeyGBHCFGOINJHPSQ-IBGZPJMESA-N
XLogP3.58
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.58
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169347
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-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171823
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
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-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169377
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea
CID 1140350
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1459162
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171721

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1140353) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is GBHCFGOINJHPSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-28-18-7-8-21-16(12-18)11-17(22(27)25-21)14-26(15-20-6-4-10-30-20)23(31)24-13-19-5-3-9-29-19/h4,6-8,10-12,19H,2-3,5,9,13-15H2,1H3,(H,24,31)(H,25,27)/t19-/m0/s1.
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 441.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1140353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).