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

C22H16N6O4S — CID 41079282

IUPAC(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@@]2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C22H16N6O4S/c1-11-2-5-13(6-3-11)33-10-17-18-20(27-26-17)32-19(24)15(9-23)22(18)14-8-12(28(30)31)4-7-16(14)25-21(22)29/h2-8H,10,24H2,1H3,(H,25,29)(H,26,27)/t22-/m0/s1
InChIKeyBXAXGSWYVQILJK-QFIPXVFZSA-N
MW460.48 g/mol
LogP3.24
Rot. Bonds4

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

(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (PubChem CID 41079282) has the molecular formula C22H16N6O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
PubChem CID41079282
Molecular FormulaC22H16N6O4S
Molecular Weight460.48 g/mol
Exact Mass460.10
IUPAC Name(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@@]2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C22H16N6O4S/c1-11-2-5-13(6-3-11)33-10-17-18-20(27-26-17)32-19(24)15(9-23)22(18)14-8-12(28(30)31)4-7-16(14)25-21(22)29/h2-8H,10,24H2,1H3,(H,25,29)(H,26,27)/t22-/m0/s1
InChIKeyBXAXGSWYVQILJK-QFIPXVFZSA-N
XLogP3.24
TPSA159.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile with MolForge

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Related Compounds

ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
CID 40983763
6'-amino-2-oxo-3'-(phenylsulfanylmethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 2961995
(3R)-6'-amino-5-chloro-3'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1006141
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
CID 135952992
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
ethyl 6'-amino-5-chloro-5'-cyano-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-carboxylate
CID 102498737
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 4266586
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003343
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The IUPAC name of (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (CID 41079282) is (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.
What is the SMILES notation for (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The canonical SMILES for (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is Cc1ccc(SCc2[nH]nc3c2[C@@]2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The InChIKey is BXAXGSWYVQILJK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16N6O4S/c1-11-2-5-13(6-3-11)33-10-17-18-20(27-26-17)32-19(24)15(9-23)22(18)14-8-12(28(30)31)4-7-16(14)25-21(22)29/h2-8H,10,24H2,1H3,(H,25,29)(H,26,27)/t22-/m0/s1.
What are the key properties of (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
(3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile has a molecular weight of 460.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-amino-3'-[(4-methylphenyl)sulfanylmethyl]-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 41079282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).