1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea

C23H21N3O4S2 — CID 22936539

IUPAC1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea
SMILESCOc1cc2nccc(Sc3ccc(NC(=O)Nc4cccc(CO)c4)s3)c2cc1OC
InChIInChI=1S/C23H21N3O4S2/c1-29-18-11-16-17(12-19(18)30-2)24-9-8-20(16)31-22-7-6-21(32-22)26-23(28)25-15-5-3-4-14(10-15)13-27/h3-12,27H,13H2,1-2H3,(H2,25,26,28)
InChIKeyUNGPAOPGSGYGDH-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.60
Rot. Bonds7

About 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea

1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea (PubChem CID 22936539) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea
PubChem CID22936539
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea
SMILESCOc1cc2nccc(Sc3ccc(NC(=O)Nc4cccc(CO)c4)s3)c2cc1OC
InChIInChI=1S/C23H21N3O4S2/c1-29-18-11-16-17(12-19(18)30-2)24-9-8-20(16)31-22-7-6-21(32-22)26-23(28)25-15-5-3-4-14(10-15)13-27/h3-12,27H,13H2,1-2H3,(H2,25,26,28)
InChIKeyUNGPAOPGSGYGDH-UHFFFAOYSA-N
XLogP5.60
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea with MolForge

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Related Compounds

7-methoxy-4-[[5-(phenylcarbamoylamino)-1,3-thiazol-2-yl]sulfanyl]quinoline-6-carboxamide
CID 58674864
[3-[(2,3,6,7-tetramethoxyacridin-9-yl)amino]phenyl]methanol
CID 19749183
1-[3-(hydroxymethyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 131994372
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine
CID 58931471
N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 51891435
1-(4-aminophenyl)-3-[3-(hydroxymethyl)phenyl]urea
CID 57445000
1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea
CID 162663780
4-(5-aminothiophen-2-yl)sulfanyl-7-(2-methoxyethoxy)quinolin-6-amine
CID 89363496
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(pyridin-2-ylmethyl)urea
CID 22132639
N-[3-(hydroxymethyl)phenyl]-6-methoxypyridine-3-carboxamide
CID 60698682
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea (CID 22936539) is 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea is COc1cc2nccc(Sc3ccc(NC(=O)Nc4cccc(CO)c4)s3)c2cc1OC.
What is the InChIKey of 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea?
The InChIKey is UNGPAOPGSGYGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-29-18-11-16-17(12-19(18)30-2)24-9-8-20(16)31-22-7-6-21(32-22)26-23(28)25-15-5-3-4-14(10-15)13-27/h3-12,27H,13H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea?
1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea has a molecular weight of 467.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6,7-dimethoxyquinolin-4-yl)sulfanylthiophen-2-yl]-3-[3-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 22936539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).