N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen

C29H27FN4O2S — CID 143455164

IUPACN-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2nccc3ccn(Cc4ccccc4)c23)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C29H23FN4O2S.2H2/c30-24-18-23(32-29(37)33-26(35)17-20-7-3-1-4-8-20)11-12-25(24)36-28-27-22(13-15-31-28)14-16-34(27)19-21-9-5-2-6-10-21;;/h1-16,18H,17,19H2,(H2,32,33,35,37);2*1H
InChIKeyNPNLVJNUYKJGSY-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.56
Rot. Bonds7

About N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen

N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen (PubChem CID 143455164) has the molecular formula C29H27FN4O2S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen
PubChem CID143455164
Molecular FormulaC29H27FN4O2S
Molecular Weight514.63 g/mol
Exact Mass514.18
IUPAC NameN-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2nccc3ccn(Cc4ccccc4)c23)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C29H23FN4O2S.2H2/c30-24-18-23(32-29(37)33-26(35)17-20-7-3-1-4-8-20)11-12-25(24)36-28-27-22(13-15-31-28)14-16-34(27)19-21-9-5-2-6-10-21;;/h1-16,18H,17,19H2,(H2,32,33,35,37);2*1H
InChIKeyNPNLVJNUYKJGSY-UHFFFAOYSA-N
XLogP6.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424567
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
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-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983252
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
CID 87542173
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;methane
CID 157330290

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen?
The IUPAC name of N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen (CID 143455164) is N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen.
What is the SMILES notation for N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen?
The canonical SMILES for N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2nccc3ccn(Cc4ccccc4)c23)c(F)c1.[H][H].[H][H].
What is the InChIKey of N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen?
The InChIKey is NPNLVJNUYKJGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2S.2H2/c30-24-18-23(32-29(37)33-26(35)17-20-7-3-1-4-8-20)11-12-25(24)36-28-27-22(13-15-31-28)14-16-34(27)19-21-9-5-2-6-10-21;;/h1-16,18H,17,19H2,(H2,32,33,35,37);2*1H.
What are the key properties of N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen?
N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen has a molecular weight of 514.63 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen is sourced from PubChem (CID 143455164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).