methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate

C21H15N5O4S — CID 3235943

IUPACmethyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)c2ccccc21
InChIInChI=1S/C21H15N5O4S/c1-29-15(27)10-26-13-6-3-2-5-11(13)21(20(26)28)12(9-22)18(23)30-19-16(21)17(24-25-19)14-7-4-8-31-14/h2-8H,10,23H2,1H3,(H,24,25)
InChIKeyBLKORGUOTPEWTM-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate

methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate (PubChem CID 3235943) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
PubChem CID3235943
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC Namemethyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
SMILESCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)c2ccccc21
InChIInChI=1S/C21H15N5O4S/c1-29-15(27)10-26-13-6-3-2-5-11(13)21(20(26)28)12(9-22)18(23)30-19-16(21)17(24-25-19)14-7-4-8-31-14/h2-8H,10,23H2,1H3,(H,24,25)
InChIKeyBLKORGUOTPEWTM-UHFFFAOYSA-N
XLogP2.03
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate?
The IUPAC name of methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate (CID 3235943) is methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate.
What is the SMILES notation for methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate?
The canonical SMILES for methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate is COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)c2ccccc21.
What is the InChIKey of methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate?
The InChIKey is BLKORGUOTPEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-29-15(27)10-26-13-6-3-2-5-11(13)21(20(26)28)12(9-22)18(23)30-19-16(21)17(24-25-19)14-7-4-8-31-14/h2-8H,10,23H2,1H3,(H,24,25).
What are the key properties of methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate?
methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate has a molecular weight of 433.45 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate is sourced from PubChem (CID 3235943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).