(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile

C21H15N5O2S — CID 9430159

IUPAC(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile
SMILESCc1ccc2c(c1)NC(=O)[C@@]21C(C#N)=C(N)Oc2[nH]c(=S)n(-c3ccccc3)c21
InChIInChI=1S/C21H15N5O2S/c1-11-7-8-13-15(9-11)24-19(27)21(13)14(10-22)17(23)28-18-16(21)26(20(29)25-18)12-5-3-2-4-6-12/h2-9H,23H2,1H3,(H,24,27)(H,25,29)/t21-/m1/s1
InChIKeyUJHPQZPNWBVARG-OAQYLSRUSA-N
MW401.45 g/mol
LogP3.17
Rot. Bonds1

About (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile

(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile (PubChem CID 9430159) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile.

Molecular Properties

Compound Name(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile
PubChem CID9430159
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile
SMILESCc1ccc2c(c1)NC(=O)[C@@]21C(C#N)=C(N)Oc2[nH]c(=S)n(-c3ccccc3)c21
InChIInChI=1S/C21H15N5O2S/c1-11-7-8-13-15(9-11)24-19(27)21(13)14(10-22)17(23)28-18-16(21)26(20(29)25-18)12-5-3-2-4-6-12/h2-9H,23H2,1H3,(H,24,27)(H,25,29)/t21-/m1/s1
InChIKeyUJHPQZPNWBVARG-OAQYLSRUSA-N
XLogP3.17
TPSA108.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219386
(3S)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219385
8-amino-17-bromo-3-phenyl-4-sulfanylidene-7,11-dioxa-3,5,13-triazapentacyclo[10.7.0.01,9.02,6.014,19]nonadeca-2(6),8,12,14(19),15,17-hexaen-10-one
CID 11784593
2'-amino-5,6'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299353
(3R)-2'-amino-6'-ethyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41031849
6'-amino-2-oxo-1',3'-diphenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 15094138
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
(3S)-2'-amino-8',10'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 98609919
2'-amino-5-methyl-2-oxospiro[1H-indole-3,4'-6,7-dihydro-5H-pyrano[2,3-b]pyrrole]-3'-carbonitrile
CID 4047372
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077

Frequently Asked Questions

What is the IUPAC name of (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile?
The IUPAC name of (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile (CID 9430159) is (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile.
What is the SMILES notation for (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile?
The canonical SMILES for (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile is Cc1ccc2c(c1)NC(=O)[C@@]21C(C#N)=C(N)Oc2[nH]c(=S)n(-c3ccccc3)c21.
What is the InChIKey of (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile?
The InChIKey is UJHPQZPNWBVARG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-11-7-8-13-15(9-11)24-19(27)21(13)14(10-22)17(23)28-18-16(21)26(20(29)25-18)12-5-3-2-4-6-12/h2-9H,23H2,1H3,(H,24,27)(H,25,29)/t21-/m1/s1.
What are the key properties of (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile?
(3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile has a molecular weight of 401.45 g/mol, XLogP of 3.17, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5'-amino-6-methyl-2-oxo-1'-phenyl-2'-sulfanylidenespiro[1H-indole-3,7'-3H-pyrano[2,3-d]imidazole]-6'-carbonitrile is sourced from PubChem (CID 9430159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).