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

C20H27N3O4S — CID 7108635

IUPAC3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C20H27N3O4S/c1-25-9-7-21-20(28)23(13-17-4-3-8-27-17)12-15-10-14-5-6-16(26-2)11-18(14)22-19(15)24/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3,(H,21,28)(H,22,24)/t17-/m0/s1
InChIKeyNSYDJWWUSZVOMU-KRWDZBQOSA-N
MW405.52 g/mol
LogP2.04
Rot. Bonds8

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

3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 7108635) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID7108635
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C20H27N3O4S/c1-25-9-7-21-20(28)23(13-17-4-3-8-27-17)12-15-10-14-5-6-16(26-2)11-18(14)22-19(15)24/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3,(H,21,28)(H,22,24)/t17-/m0/s1
InChIKeyNSYDJWWUSZVOMU-KRWDZBQOSA-N
XLogP2.04
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108638
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40593299
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108346
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
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
3-(3-chlorophenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137592
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169347

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 7108635) is 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is COCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1.
What is the InChIKey of 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NSYDJWWUSZVOMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-25-9-7-21-20(28)23(13-17-4-3-8-27-17)12-15-10-14-5-6-16(26-2)11-18(14)22-19(15)24/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3,(H,21,28)(H,22,24)/t17-/m0/s1.
What are the key properties of 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 405.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7108635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).