4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C18H15N7O2S — CID 137215298

IUPAC4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(C(C#N)=C(O)CSc2nnnn2Cc2ccco2)nc2ccccc21
InChIInChI=1S/C18H15N7O2S/c1-24-15-7-3-2-6-14(15)20-17(24)13(9-19)16(26)11-28-18-21-22-23-25(18)10-12-5-4-8-27-12/h2-8,26H,10-11H2,1H3
InChIKeyJNFDQXVBBVRKGX-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.79
Rot. Bonds6

About 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 137215298) has the molecular formula C18H15N7O2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID137215298
Molecular FormulaC18H15N7O2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(C(C#N)=C(O)CSc2nnnn2Cc2ccco2)nc2ccccc21
InChIInChI=1S/C18H15N7O2S/c1-24-15-7-3-2-6-14(15)20-17(24)13(9-19)16(26)11-28-18-21-22-23-25(18)10-12-5-4-8-27-12/h2-8,26H,10-11H2,1H3
InChIKeyJNFDQXVBBVRKGX-UHFFFAOYSA-N
XLogP2.79
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137281077
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317972
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 137103733
5-(2-chloroprop-2-enylsulfanyl)-1-(furan-2-ylmethyl)tetrazole
CID 47138145
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
(Z)-4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258743
(Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137258755
(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317961
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42104934

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 137215298) is 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is Cn1c(C(C#N)=C(O)CSc2nnnn2Cc2ccco2)nc2ccccc21.
What is the InChIKey of 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is JNFDQXVBBVRKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S/c1-24-15-7-3-2-6-14(15)20-17(24)13(9-19)16(26)11-28-18-21-22-23-25(18)10-12-5-4-8-27-12/h2-8,26H,10-11H2,1H3.
What are the key properties of 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 393.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 137215298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).