2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid

C29H25FN4O6S — CID 86650714

IUPAC2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C29H25FN4O6S/c1-16(28(37)38)32-27(36)20-14-19-22(15-25(20)39-2)31-11-10-23(19)40-24-9-8-18(13-21(24)30)33-29(41)34-26(35)12-17-6-4-3-5-7-17/h3-11,13-16H,12H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,35,41)
InChIKeyAGTGIQQSCWPETC-UHFFFAOYSA-N
MW576.61 g/mol
LogP4.43
Rot. Bonds9

About 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid

2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 86650714) has the molecular formula C29H25FN4O6S and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
PubChem CID86650714
Molecular FormulaC29H25FN4O6S
Molecular Weight576.61 g/mol
Exact Mass576.15
IUPAC Name2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C29H25FN4O6S/c1-16(28(37)38)32-27(36)20-14-19-22(15-25(20)39-2)31-11-10-23(19)40-24-9-8-18(13-21(24)30)33-29(41)34-26(35)12-17-6-4-3-5-7-17/h3-11,13-16H,12H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,35,41)
InChIKeyAGTGIQQSCWPETC-UHFFFAOYSA-N
XLogP4.43
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
CID 87203899
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
CID 87203898
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
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]carbamothioyl]-5-methylhexanamide
CID 22935511
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 141329247
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid (CID 86650714) is 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is AGTGIQQSCWPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O6S/c1-16(28(37)38)32-27(36)20-14-19-22(15-25(20)39-2)31-11-10-23(19)40-24-9-8-18(13-21(24)30)33-29(41)34-26(35)12-17-6-4-3-5-7-17/h3-11,13-16H,12H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,35,41).
What are the key properties of 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid?
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 576.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86650714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).