methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate

C23H20N4O4S — CID 18685918

IUPACmethyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
SMILESCOC(=O)C(CS(=O)c1ccccc1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C23H20N4O4S/c1-31-23(29)20(14-32(30)17-5-3-2-4-6-17)27-22(28)16-7-8-18-19(13-16)26-21(25-18)15-9-11-24-12-10-15/h2-13,20H,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyFCULCEPCNUZULS-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.70
Rot. Bonds7

About methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate

methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate (PubChem CID 18685918) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
PubChem CID18685918
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Namemethyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
SMILESCOC(=O)C(CS(=O)c1ccccc1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C23H20N4O4S/c1-31-23(29)20(14-32(30)17-5-3-2-4-6-17)27-22(28)16-7-8-18-19(13-16)26-21(25-18)15-9-11-24-12-10-15/h2-13,20H,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyFCULCEPCNUZULS-UHFFFAOYSA-N
XLogP2.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate with MolForge

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Related Compounds

methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate
CID 18685915
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
N-[1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685953
2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 18685870
methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 159311933
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024
3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
CID 19827878
N-[1-(2-fluoroethylamino)-1-oxo-3-phenylsulfanylpropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685925

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate (CID 18685918) is methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate is COC(=O)C(CS(=O)c1ccccc1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate?
The InChIKey is FCULCEPCNUZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-31-23(29)20(14-32(30)17-5-3-2-4-6-17)27-22(28)16-7-8-18-19(13-16)26-21(25-18)15-9-11-24-12-10-15/h2-13,20H,14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate?
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate has a molecular weight of 448.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 18685918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).