(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H14ClN3S2 — CID 126024191

IUPAC(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C\c3ccc(Sc4ccc(Cl)cc4)s3)[nH]c2c1
InChIInChI=1S/C21H14ClN3S2/c1-13-2-8-18-19(10-13)25-21(24-18)14(12-23)11-17-7-9-20(27-17)26-16-5-3-15(22)4-6-16/h2-11H,1H3,(H,24,25)/b14-11-
InChIKeyMUMFFKXSNIYJJN-KAMYIIQDSA-N
MW407.95 g/mol
LogP6.80
Rot. Bonds4

About (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126024191) has the molecular formula C21H14ClN3S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID126024191
Molecular FormulaC21H14ClN3S2
Molecular Weight407.95 g/mol
Exact Mass407.03
IUPAC Name(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C\c3ccc(Sc4ccc(Cl)cc4)s3)[nH]c2c1
InChIInChI=1S/C21H14ClN3S2/c1-13-2-8-18-19(10-13)25-21(24-18)14(12-23)11-17-7-9-20(27-17)26-16-5-3-15(22)4-6-16/h2-11H,1H3,(H,24,25)/b14-11-
InChIKeyMUMFFKXSNIYJJN-KAMYIIQDSA-N
XLogP6.80
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126024191) is (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3ccc(Sc4ccc(Cl)cc4)s3)[nH]c2c1.
What is the InChIKey of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is MUMFFKXSNIYJJN-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H14ClN3S2/c1-13-2-8-18-19(10-13)25-21(24-18)14(12-23)11-17-7-9-20(27-17)26-16-5-3-15(22)4-6-16/h2-11H,1H3,(H,24,25)/b14-11-.
What are the key properties of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 407.95 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126024191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).