N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide

C25H22ClN5O3S — CID 118612183

IUPACN-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Nc3ncc(NC(=S)NC(=O)Cc4ccccc4)cc3Cl)c2cc1OC
InChIInChI=1S/C25H22ClN5O3S/c1-33-21-12-17-19(8-9-27-20(17)13-22(21)34-2)30-24-18(26)11-16(14-28-24)29-25(35)31-23(32)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,27,28,30)(H2,29,31,32,35)
InChIKeyBLTUGRWLMXEQFM-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.10
Rot. Bonds7

About N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide

N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide (PubChem CID 118612183) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide
PubChem CID118612183
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC NameN-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Nc3ncc(NC(=S)NC(=O)Cc4ccccc4)cc3Cl)c2cc1OC
InChIInChI=1S/C25H22ClN5O3S/c1-33-21-12-17-19(8-9-27-20(17)13-22(21)34-2)30-24-18(26)11-16(14-28-24)29-25(35)31-23(32)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,27,28,30)(H2,29,31,32,35)
InChIKeyBLTUGRWLMXEQFM-UHFFFAOYSA-N
XLogP5.10
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-3-phenylpropanamide
CID 90768602
2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
CID 59791998
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]amino]phenyl]carbamothioyl]-2-phenylacetamide
CID 118612148
N-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-2-[3-(fluoromethyl)phenyl]acetamide
CID 143025933
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
CID 59791994
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 3875315
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
N'-[6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]-N-(4-fluorophenyl)propanediamide
CID 118612193
ethyl 2-[[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]amino]-2-oxoacetate
CID 11177946
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59864363
methyl 2-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxybenzoate
CID 175032455

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide (CID 118612183) is N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide is COc1cc2nccc(Nc3ncc(NC(=S)NC(=O)Cc4ccccc4)cc3Cl)c2cc1OC.
What is the InChIKey of N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is BLTUGRWLMXEQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-33-21-12-17-19(8-9-27-20(17)13-22(21)34-2)30-24-18(26)11-16(14-28-24)29-25(35)31-23(32)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,27,28,30)(H2,29,31,32,35).
What are the key properties of N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide?
N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 508.00 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-6-[(6,7-dimethoxyquinolin-4-yl)amino]-3-pyridinyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 118612183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).