4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

C29H27FN4O6S — CID 141329247

IUPAC4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(N(CC(O)CO)C(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(N)=O
InChIInChI=1S/C29H27FN4O6S/c1-39-26-14-23-20(13-21(26)28(31)38)24(9-10-32-23)40-25-8-7-18(12-22(25)30)34(15-19(36)16-35)29(41)33-27(37)11-17-5-3-2-4-6-17/h2-10,12-14,19,35-36H,11,15-16H2,1H3,(H2,31,38)(H,33,37,41)
InChIKeyUKJHHTNYSJJUFK-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.08
Rot. Bonds10

About 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 141329247) has the molecular formula C29H27FN4O6S and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID141329247
Molecular FormulaC29H27FN4O6S
Molecular Weight578.62 g/mol
Exact Mass578.16
IUPAC Name4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(N(CC(O)CO)C(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(N)=O
InChIInChI=1S/C29H27FN4O6S/c1-39-26-14-23-20(13-21(26)28(31)38)24(9-10-32-23)40-25-8-7-18(12-22(25)30)34(15-19(36)16-35)29(41)33-27(37)11-17-5-3-2-4-6-17/h2-10,12-14,19,35-36H,11,15-16H2,1H3,(H2,31,38)(H,33,37,41)
InChIKeyUKJHHTNYSJJUFK-UHFFFAOYSA-N
XLogP3.08
TPSA147.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 141297100
2-[4-(2-carbamoylthieno[3,2-b]pyridin-7-yl)oxy-3-fluoro-N-[(2-phenylacetyl)carbamothioyl]anilino]propanoic acid
CID 87546784
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
CID 87203898
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
CID 87203899
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 67304323
N-[[3-fluoro-4-[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide
CID 87098376
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
1-N'-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 170901391
4-(4-chloro-2-fluorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 11268045

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 141329247) is 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(N(CC(O)CO)C(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is UKJHHTNYSJJUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6S/c1-39-26-14-23-20(13-21(26)28(31)38)24(9-10-32-23)40-25-8-7-18(12-22(25)30)34(15-19(36)16-35)29(41)33-27(37)11-17-5-3-2-4-6-17/h2-10,12-14,19,35-36H,11,15-16H2,1H3,(H2,31,38)(H,33,37,41).
What are the key properties of 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 578.62 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 141329247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).