6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C23H19N5O2S — CID 663551

IUPAC6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2C2(C(=O)N(C)c4ccccc42)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C23H19N5O2S/c1-13-7-9-14(10-8-13)31-12-17-19-21(27-26-17)30-20(25)16(11-24)23(19)15-5-3-4-6-18(15)28(2)22(23)29/h3-10H,12,25H2,1-2H3,(H,26,27)
InChIKeyDVDLGUYQPTUTJI-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.36
Rot. Bonds3

About 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 663551) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID663551
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2C2(C(=O)N(C)c4ccccc42)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C23H19N5O2S/c1-13-7-9-14(10-8-13)31-12-17-19-21(27-26-17)30-20(25)16(11-24)23(19)15-5-3-4-6-18(15)28(2)22(23)29/h3-10H,12,25H2,1-2H3,(H,26,27)
InChIKeyDVDLGUYQPTUTJI-UHFFFAOYSA-N
XLogP3.36
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 663551) is 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is Cc1ccc(SCc2[nH]nc3c2C2(C(=O)N(C)c4ccccc42)C(C#N)=C(N)O3)cc1.
What is the InChIKey of 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is DVDLGUYQPTUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-13-7-9-14(10-8-13)31-12-17-19-21(27-26-17)30-20(25)16(11-24)23(19)15-5-3-4-6-18(15)28(2)22(23)29/h3-10H,12,25H2,1-2H3,(H,26,27).
What are the key properties of 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 429.51 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-methyl-3-[(4-methylphenyl)sulfanylmethyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 663551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).