1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea

C24H34N4O3S — CID 1171823

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@H]3CCCO3)cc2c1
InChIInChI=1S/C24H34N4O3S/c1-2-30-20-7-8-22-18(15-20)14-19(23(29)26-22)17-28(12-11-27-9-3-4-10-27)24(32)25-16-21-6-5-13-31-21/h7-8,14-15,21H,2-6,9-13,16-17H2,1H3,(H,25,32)(H,26,29)/t21-/m1/s1
InChIKeyFVXIAYNOOUMPMD-OAQYLSRUSA-N
MW458.63 g/mol
LogP2.88
Rot. Bonds9

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 1171823) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
PubChem CID1171823
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@H]3CCCO3)cc2c1
InChIInChI=1S/C24H34N4O3S/c1-2-30-20-7-8-22-18(15-20)14-19(23(29)26-22)17-28(12-11-27-9-3-4-10-27)24(32)25-16-21-6-5-13-31-21/h7-8,14-15,21H,2-6,9-13,16-17H2,1H3,(H,25,32)(H,26,29)/t21-/m1/s1
InChIKeyFVXIAYNOOUMPMD-OAQYLSRUSA-N
XLogP2.88
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.88
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1140353
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186407
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108810
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1137331
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1459162
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea (CID 1171823) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@H]3CCCO3)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is FVXIAYNOOUMPMD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-2-30-20-7-8-22-18(15-20)14-19(23(29)26-22)17-28(12-11-27-9-3-4-10-27)24(32)25-16-21-6-5-13-31-21/h7-8,14-15,21H,2-6,9-13,16-17H2,1H3,(H,25,32)(H,26,29)/t21-/m1/s1.
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 458.63 g/mol, XLogP of 2.88, 9 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]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 1171823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).