(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile

C20H18N4OS — CID 98604745

IUPAC(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2n1-c1cccc(C)c1
InChIInChI=1S/C20H18N4OS/c1-13-6-5-7-15(10-13)24-18-9-4-3-8-17(18)23-20(24)26-12-19(25)16(11-21)14(2)22/h3-10H,12,22H2,1-2H3/b16-14-
InChIKeyNXHHMWIGPPYTEW-PEZBUJJGSA-N
MW362.46 g/mol
LogP3.75
Rot. Bonds5

About (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile

(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile (PubChem CID 98604745) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile
PubChem CID98604745
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2n1-c1cccc(C)c1
InChIInChI=1S/C20H18N4OS/c1-13-6-5-7-15(10-13)24-18-9-4-3-8-17(18)23-20(24)26-12-19(25)16(11-21)14(2)22/h3-10H,12,22H2,1-2H3/b16-14-
InChIKeyNXHHMWIGPPYTEW-PEZBUJJGSA-N
XLogP3.75
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4542824
N-ethyl-2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 17437395
(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 98410966
1-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 4565636
3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 5008612
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 3577550
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 3991478
(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
CID 16619641
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
(E)-3-amino-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]but-2-enenitrile
CID 18777166
(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6256075

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile (CID 98604745) is (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile is C/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2n1-c1cccc(C)c1.
What is the InChIKey of (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile?
The InChIKey is NXHHMWIGPPYTEW-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-6-5-7-15(10-13)24-18-9-4-3-8-17(18)23-20(24)26-12-19(25)16(11-21)14(2)22/h3-10H,12,22H2,1-2H3/b16-14-.
What are the key properties of (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile has a molecular weight of 362.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 98604745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).