6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H18N6OS — CID 5301114

IUPAC6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cc(Cn3cnc4ccccc43)c(C)s1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N6OS/c1-11-18-19(14(8-22)20(23)28-21(18)26-25-11)17-7-13(12(2)29-17)9-27-10-24-15-5-3-4-6-16(15)27/h3-7,10,19H,9,23H2,1-2H3,(H,25,26)
InChIKeyAFWMHJATAAEKRN-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.70
Rot. Bonds3

About 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 5301114) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID5301114
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cc(Cn3cnc4ccccc43)c(C)s1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N6OS/c1-11-18-19(14(8-22)20(23)28-21(18)26-25-11)17-7-13(12(2)29-17)9-27-10-24-15-5-3-4-6-16(15)27/h3-7,10,19H,9,23H2,1-2H3,(H,25,26)
InChIKeyAFWMHJATAAEKRN-UHFFFAOYSA-N
XLogP3.70
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 5301114) is 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1cc(Cn3cnc4ccccc43)c(C)s1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is AFWMHJATAAEKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-11-18-19(14(8-22)20(23)28-21(18)26-25-11)17-7-13(12(2)29-17)9-27-10-24-15-5-3-4-6-16(15)27/h3-7,10,19H,9,23H2,1-2H3,(H,25,26).
What are the key properties of 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 402.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 5301114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).