(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile

C20H15N5OS — CID 135417199

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
SMILESCc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc2n1
InChIInChI=1S/C20H15N5OS/c1-12-22-15-7-3-2-6-13(15)20(23-12)27-11-18(26)14(10-21)19-24-16-8-4-5-9-17(16)25-19/h2-9,26H,11H2,1H3,(H,24,25)/b18-14-
InChIKeyZBEXOLQYEYDZGI-JXAWBTAJSA-N
MW373.44 g/mol
LogP4.40
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile (PubChem CID 135417199) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
PubChem CID135417199
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
SMILESCc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc2n1
InChIInChI=1S/C20H15N5OS/c1-12-22-15-7-3-2-6-13(15)20(23-12)27-11-18(26)14(10-21)19-24-16-8-4-5-9-17(16)25-19/h2-9,26H,11H2,1H3,(H,24,25)/b18-14-
InChIKeyZBEXOLQYEYDZGI-JXAWBTAJSA-N
XLogP4.40
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-quinazolin-4-ylsulfanylbut-2-enenitrile
CID 5096884
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135474041
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135581444
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile
CID 4544358
2-(1H-benzimidazol-2-yl)-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 2376191
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 4687187
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135745347
(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466338

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile (CID 135417199) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile is Cc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc2n1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile?
The InChIKey is ZBEXOLQYEYDZGI-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-12-22-15-7-3-2-6-13(15)20(23-12)27-11-18(26)14(10-21)19-24-16-8-4-5-9-17(16)25-19/h2-9,26H,11H2,1H3,(H,24,25)/b18-14-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile has a molecular weight of 373.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 135417199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).