7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile

C15H8ClN5O3S — CID 172994898

IUPAC7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C12C(=O)Nc1c(Cl)cccc12
InChIInChI=1S/C15H8ClN5O3S/c16-7-3-1-2-5-9(7)19-13(23)15(5)6(4-17)10(18)24-12-8(15)11(22)20-14(25)21-12/h1-3H,18H2,(H,19,23)(H2,20,21,22,25)
InChIKeyUWAPQRTYHSJVGD-UHFFFAOYSA-N
MW373.78 g/mol
LogP1.41
Rot. Bonds

About 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile

7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile (PubChem CID 172994898) has the molecular formula C15H8ClN5O3S and a molecular weight of 373.78 g/mol. Its IUPAC name is 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile.

Molecular Properties

Compound Name7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
PubChem CID172994898
Molecular FormulaC15H8ClN5O3S
Molecular Weight373.78 g/mol
Exact Mass373.00
IUPAC Name7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C12C(=O)Nc1c(Cl)cccc12
InChIInChI=1S/C15H8ClN5O3S/c16-7-3-1-2-5-9(7)19-13(23)15(5)6(4-17)10(18)24-12-8(15)11(22)20-14(25)21-12/h1-3H,18H2,(H,19,23)(H2,20,21,22,25)
InChIKeyUWAPQRTYHSJVGD-UHFFFAOYSA-N
XLogP1.41
TPSA136.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7'-amino-7-chloro-2,2',4'-trioxospiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 172994895
7'-amino-5-chloro-2,2',4'-trioxospiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 71733071
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 95862714
(7'-amino-6'-cyano-9,11,11-trimethyl-2,4'-dioxo-2'-sulfanylidenespiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,5'-1H-pyrano[2,3-d]pyrimidine]-6-yl) benzoate
CID 3604457
2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 155670113
(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile
CID 102336786
7-chloro-6'-methylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene]-2,10',12'-trione
CID 137317856
7'-hydroxy-2,2',4'-trioxospiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 17385502
methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7311052
(3R)-2'-amino-7-ethyl-2-oxospiro[1H-indole-3,4'-6,7-dihydro-5H-pyrano[2,3-b]pyrrole]-3'-carbonitrile
CID 698033
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377

Frequently Asked Questions

What is the IUPAC name of 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?
The IUPAC name of 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile (CID 172994898) is 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile.
What is the SMILES notation for 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?
The canonical SMILES for 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile is N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C12C(=O)Nc1c(Cl)cccc12.
What is the InChIKey of 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?
The InChIKey is UWAPQRTYHSJVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5O3S/c16-7-3-1-2-5-9(7)19-13(23)15(5)6(4-17)10(18)24-12-8(15)11(22)20-14(25)21-12/h1-3H,18H2,(H,19,23)(H2,20,21,22,25).
What are the key properties of 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?
7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile has a molecular weight of 373.78 g/mol, XLogP of 1.41, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-amino-7-chloro-2,4'-dioxo-2'-sulfanylidenespiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile is sourced from PubChem (CID 172994898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).