2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide

C25H20N4O2S — CID 55990243

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H20N4O2S/c1-2-17-8-7-10-19(14-17)27-23(30)15-26-24(31)20-11-4-3-9-18(20)16-32-25-28-21-12-5-6-13-22(21)29-25/h1,3-14H,15-16H2,(H,26,31)(H,27,30)(H,28,29)
InChIKeyMWJJCPJLLZSXPK-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.20
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide

2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide (PubChem CID 55990243) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
PubChem CID55990243
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H20N4O2S/c1-2-17-8-7-10-19(14-17)27-23(30)15-26-24(31)20-11-4-3-9-18(20)16-32-25-28-21-12-5-6-13-22(21)29-25/h1,3-14H,15-16H2,(H,26,31)(H,27,30)(H,28,29)
InChIKeyMWJJCPJLLZSXPK-UHFFFAOYSA-N
XLogP4.20
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-(1H-imidazol-2-yl)phenyl]benzamide
CID 60613377
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 55470670
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
N-(2-amino-2-ethylbutyl)-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 119641397
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
CID 60520349
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide (CID 55990243) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide is C#Cc1cccc(NC(=O)CNC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The InChIKey is MWJJCPJLLZSXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-2-17-8-7-10-19(14-17)27-23(30)15-26-24(31)20-11-4-3-9-18(20)16-32-25-28-21-12-5-6-13-22(21)29-25/h1,3-14H,15-16H2,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide has a molecular weight of 440.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 55990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).