(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile

C23H18N6O2S — CID 135897120

IUPAC(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
SMILESCSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)N2
InChIInChI=1S/C23H18N6O2S/c1-32-22-27-19-17(20(30)28-22)23(15(11-24)18(25)26-19)14-9-5-6-10-16(14)29(21(23)31)12-13-7-3-2-4-8-13/h2-10H,12,25H2,1H3,(H2,26,27,28,30)/t23-/m0/s1
InChIKeyOSWMRGHXOUQNNC-QHCPKHFHSA-N
MW442.50 g/mol
LogP2.44
Rot. Bonds3

About (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile

(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile (PubChem CID 135897120) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
PubChem CID135897120
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
SMILESCSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)N2
InChIInChI=1S/C23H18N6O2S/c1-32-22-27-19-17(20(30)28-22)23(15(11-24)18(25)26-19)14-9-5-6-10-16(14)29(21(23)31)12-13-7-3-2-4-8-13/h2-10H,12,25H2,1H3,(H2,26,27,28,30)/t23-/m0/s1
InChIKeyOSWMRGHXOUQNNC-QHCPKHFHSA-N
XLogP2.44
TPSA127.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 135929932
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 95862714
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
12-amino-1'-benzyl-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
CID 122371363
(3R)-6'-amino-3'-methyl-1-[(4-methylphenyl)methyl]-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2024411
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
The IUPAC name of (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile (CID 135897120) is (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile is CSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)N2.
What is the InChIKey of (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
The InChIKey is OSWMRGHXOUQNNC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-32-22-27-19-17(20(30)28-22)23(15(11-24)18(25)26-19)14-9-5-6-10-16(14)29(21(23)31)12-13-7-3-2-4-8-13/h2-10H,12,25H2,1H3,(H2,26,27,28,30)/t23-/m0/s1.
What are the key properties of (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile is sourced from PubChem (CID 135897120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).