5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid

C19H19ClN2O3S — CID 143984710

IUPAC5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid
SMILESCCSc1nc2cc(Cl)c(C#CC3C=CC(OC)=CC3)cc2[nH]1.O=CO
InChIInChI=1S/C18H17ClN2OS.CH2O2/c1-3-23-18-20-16-10-13(15(19)11-17(16)21-18)7-4-12-5-8-14(22-2)9-6-12;2-1-3/h5,8-12H,3,6H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyVSTQZUOIBZZIAX-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.49
Rot. Bonds3

About 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid

5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid (PubChem CID 143984710) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid.

Molecular Properties

Compound Name5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid
PubChem CID143984710
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid
SMILESCCSc1nc2cc(Cl)c(C#CC3C=CC(OC)=CC3)cc2[nH]1.O=CO
InChIInChI=1S/C18H17ClN2OS.CH2O2/c1-3-23-18-20-16-10-13(15(19)11-17(16)21-18)7-4-12-5-8-14(22-2)9-6-12;2-1-3/h5,8-12H,3,6H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyVSTQZUOIBZZIAX-UHFFFAOYSA-N
XLogP4.49
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 67339140
2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387115
2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387167
methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
CID 135263173
2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387142
[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid
CID 70892643
5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole
CID 58387155
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-chloro-2-ethylsulfanyl-5-(1H-indol-5-yl)-1H-benzimidazole
CID 90710556
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 69454734
2-ethylsulfanyl-1H-benzimidazole;1-fluoro-4-prop-1-en-2-ylbenzene;N-methylformamide
CID 145486423

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid?
The IUPAC name of 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid (CID 143984710) is 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid.
What is the SMILES notation for 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid?
The canonical SMILES for 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid is CCSc1nc2cc(Cl)c(C#CC3C=CC(OC)=CC3)cc2[nH]1.O=CO.
What is the InChIKey of 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid?
The InChIKey is VSTQZUOIBZZIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS.CH2O2/c1-3-23-18-20-16-10-13(15(19)11-17(16)21-18)7-4-12-5-8-14(22-2)9-6-12;2-1-3/h5,8-12H,3,6H2,1-2H3,(H,20,21);1H,(H,2,3).
What are the key properties of 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid?
5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid has a molecular weight of 390.89 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethylsulfanyl-6-[2-(4-methoxycyclohexa-2,4-dien-1-yl)ethynyl]-1H-benzimidazole;formic acid is sourced from PubChem (CID 143984710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).