1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea

C20H22N4O4S — CID 42641377

IUPAC1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea
SMILESCCNC(=O)N=S(C)(=O)c1ccc2nccc(Nc3cc(O)cc(OC)c3)c2c1
InChIInChI=1S/C20H22N4O4S/c1-4-21-20(26)24-29(3,27)16-5-6-18-17(12-16)19(7-8-22-18)23-13-9-14(25)11-15(10-13)28-2/h5-12,25H,4H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyCIIPMHKAGRFQDH-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.88
Rot. Bonds5

About 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea

1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea (PubChem CID 42641377) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea
PubChem CID42641377
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea
SMILESCCNC(=O)N=S(C)(=O)c1ccc2nccc(Nc3cc(O)cc(OC)c3)c2c1
InChIInChI=1S/C20H22N4O4S/c1-4-21-20(26)24-29(3,27)16-5-6-18-17(12-16)19(7-8-22-18)23-13-9-14(25)11-15(10-13)28-2/h5-12,25H,4H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyCIIPMHKAGRFQDH-UHFFFAOYSA-N
XLogP3.88
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea with MolForge

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Related Compounds

3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol
CID 91300632
4-[(6-methylsulfonylquinolin-4-yl)amino]phenol
CID 54673836
6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol
CID 160620341
N-(3-methoxy-4-methylphenyl)-6-methylsulfonylquinolin-4-amine
CID 67465104
N-[(4-chloroquinolin-6-yl)-methyl-oxo-λ6-sulfanylidene]acetamide
CID 87609584
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527
N-(4-chloro-3-methoxyphenyl)-6-propan-2-ylsulfonylquinolin-4-amine
CID 54674139
3-(ethylamino)-5-methoxyphenol
CID 142928379
3-anilino-N-[3-[(6-methoxyquinolin-4-yl)amino]phenyl]benzamide
CID 170001905
2-hydroxy-3-[(6-methoxyquinolin-4-yl)amino]-N-methylpropanamide
CID 154782094
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-6-carboxamide
CID 54672856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea?
The IUPAC name of 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea (CID 42641377) is 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea is CCNC(=O)N=S(C)(=O)c1ccc2nccc(Nc3cc(O)cc(OC)c3)c2c1.
What is the InChIKey of 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea?
The InChIKey is CIIPMHKAGRFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-21-20(26)24-29(3,27)16-5-6-18-17(12-16)19(7-8-22-18)23-13-9-14(25)11-15(10-13)28-2/h5-12,25H,4H2,1-3H3,(H,21,26)(H,22,23).
What are the key properties of 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea?
1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea has a molecular weight of 414.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(3-hydroxy-5-methoxyanilino)quinolin-6-yl]-methyl-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 42641377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).