3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole

C17H16N4OS — CID 136617451

IUPAC3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
SMILESCC[C@@](C)(N=O)c1ccc2[nH]c(-c3n[nH]c4ccsc34)cc2c1
InChIInChI=1S/C17H16N4OS/c1-3-17(2,21-22)11-4-5-12-10(8-11)9-14(18-12)15-16-13(19-20-15)6-7-23-16/h4-9,18H,3H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyGRGZPUMVWWXNSL-QGZVFWFLSA-N
MW324.41 g/mol
LogP5.16
Rot. Bonds4

About 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole

3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole (PubChem CID 136617451) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole.

Molecular Properties

Compound Name3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
PubChem CID136617451
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
SMILESCC[C@@](C)(N=O)c1ccc2[nH]c(-c3n[nH]c4ccsc34)cc2c1
InChIInChI=1S/C17H16N4OS/c1-3-17(2,21-22)11-4-5-12-10(8-11)9-14(18-12)15-16-13(19-20-15)6-7-23-16/h4-9,18H,3H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyGRGZPUMVWWXNSL-QGZVFWFLSA-N
XLogP5.16
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The IUPAC name of 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole (CID 136617451) is 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole.
What is the SMILES notation for 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The canonical SMILES for 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole is CC[C@@](C)(N=O)c1ccc2[nH]c(-c3n[nH]c4ccsc34)cc2c1.
What is the InChIKey of 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The InChIKey is GRGZPUMVWWXNSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-3-17(2,21-22)11-4-5-12-10(8-11)9-14(18-12)15-16-13(19-20-15)6-7-23-16/h4-9,18H,3H2,1-2H3,(H,19,20)/t17-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole has a molecular weight of 324.41 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-nitrosobutan-2-yl]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole is sourced from PubChem (CID 136617451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).