N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide

C27H24FN3O4S — CID 11443521

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc(N(C)C(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C27H24FN3O4S/c1-31(27(36)30-26(32)13-17-7-5-4-6-8-17)18-9-10-23(20(28)14-18)35-22-11-12-29-21-16-25(34-3)24(33-2)15-19(21)22/h4-12,14-16H,13H2,1-3H3,(H,30,32,36)
InChIKeyIMKFRXAZXQVUGC-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.26
Rot. Bonds7

About N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide (PubChem CID 11443521) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
PubChem CID11443521
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc(N(C)C(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C27H24FN3O4S/c1-31(27(36)30-26(32)13-17-7-5-4-6-8-17)18-9-10-23(20(28)14-18)35-22-11-12-29-21-16-25(34-3)24(33-2)15-19(21)22/h4-12,14-16H,13H2,1-3H3,(H,30,32,36)
InChIKeyIMKFRXAZXQVUGC-UHFFFAOYSA-N
XLogP5.26
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2,3-dihydroxypropyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 141329247
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
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
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-N-methylbutanamide;1-methoxypropane;bis(prop-1-ene)
CID 143237097
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 11397684
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
CID 22935495
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
CID 162674405
7-[4-[2-aminoethyl-[(2-phenylacetyl)carbamothioyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 141297100

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide (CID 11443521) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide is COc1cc2nccc(Oc3ccc(N(C)C(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide?
The InChIKey is IMKFRXAZXQVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-31(27(36)30-26(32)13-17-7-5-4-6-8-17)18-9-10-23(20(28)14-18)35-22-11-12-29-21-16-25(34-3)24(33-2)15-19(21)22/h4-12,14-16H,13H2,1-3H3,(H,30,32,36).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide has a molecular weight of 505.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11443521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).