4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide

C30H28F2N4O5S — CID 87203899

IUPAC4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
SMILESCCC(CO)NC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OC
InChIInChI=1S/C30H28F2N4O5S/c1-3-19(16-37)34-29(39)22-14-21-24(15-27(22)40-2)33-10-9-25(21)41-26-8-7-20(13-23(26)32)35-30(42)36-28(38)12-17-5-4-6-18(31)11-17/h4-11,13-15,19,37H,3,12,16H2,1-2H3,(H,34,39)(H2,35,36,38,42)
InChIKeyNNMZBYJFKCVRJF-UHFFFAOYSA-N
MW594.64 g/mol
LogP4.87
Rot. Bonds10

About 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide

4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide (PubChem CID 87203899) has the molecular formula C30H28F2N4O5S and a molecular weight of 594.64 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
PubChem CID87203899
Molecular FormulaC30H28F2N4O5S
Molecular Weight594.64 g/mol
Exact Mass594.17
IUPAC Name4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
SMILESCCC(CO)NC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OC
InChIInChI=1S/C30H28F2N4O5S/c1-3-19(16-37)34-29(39)22-14-21-24(15-27(22)40-2)33-10-9-25(21)41-26-8-7-20(13-23(26)32)35-30(42)36-28(38)12-17-5-4-6-18(31)11-17/h4-11,13-15,19,37H,3,12,16H2,1-2H3,(H,34,39)(H2,35,36,38,42)
InChIKeyNNMZBYJFKCVRJF-UHFFFAOYSA-N
XLogP4.87
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
CID 87203898
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide
CID 87203861
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
CID 22935511
N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide
CID 59864352
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
CID 59791994
4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 141329247

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide (CID 87203899) is 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide is CCC(CO)NC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OC.
What is the InChIKey of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide?
The InChIKey is NNMZBYJFKCVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O5S/c1-3-19(16-37)34-29(39)22-14-21-24(15-27(22)40-2)33-10-9-25(21)41-26-8-7-20(13-23(26)32)35-30(42)36-28(38)12-17-5-4-6-18(31)11-17/h4-11,13-15,19,37H,3,12,16H2,1-2H3,(H,34,39)(H2,35,36,38,42).
What are the key properties of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide?
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 4.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 87203899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).