(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione

C25H18N2O4S — CID 146161901

IUPAC(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESCOc1ccc2c(c1)[C@@H]1[C@H](C(=O)O2)C(=S)N[C@]12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C25H18N2O4S/c1-30-15-11-12-19-16(13-15)21-20(23(28)31-19)22(32)26-25(21)17-9-5-6-10-18(17)27(24(25)29)14-7-3-2-4-8-14/h2-13,20-21H,1H3,(H,26,32)/t20-,21+,25-/m0/s1
InChIKeyRCBDGZLHLJSKHP-BKSPAHHJSA-N
MW442.50 g/mol
LogP3.82
Rot. Bonds2

About (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione

(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (PubChem CID 146161901) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
PubChem CID146161901
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESCOc1ccc2c(c1)[C@@H]1[C@H](C(=O)O2)C(=S)N[C@]12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C25H18N2O4S/c1-30-15-11-12-19-16(13-15)21-20(23(28)31-19)22(32)26-25(21)17-9-5-6-10-18(17)27(24(25)29)14-7-3-2-4-8-14/h2-13,20-21H,1H3,(H,26,32)/t20-,21+,25-/m0/s1
InChIKeyRCBDGZLHLJSKHP-BKSPAHHJSA-N
XLogP3.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850755
(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369361
4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 141180829
3,3-dimethyl-1-phenylindole-2-thione
CID 14113261
(3S,3aR,6aR)-1'-benzyl-5-(4-fluorophenyl)-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850756
ethyl (1R,9S,13S)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045131
3-[9,9-dimethyl-10-(4-methylphenyl)acridin-2-yl]-6-[10-(4-methoxyphenyl)-9,9-dimethylacridin-2-yl]furo[3,2-b]furan-2,5-dione
CID 118655432
3-amino-6-methoxy-1-phenyl-3H-indol-2-one
CID 15284631
9-methoxy-9-(4-methoxyphenyl)-10-phenylacridine
CID 11406722
(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione
CID 139148235
(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611589

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The IUPAC name of (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (CID 146161901) is (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione.
What is the SMILES notation for (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The canonical SMILES for (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is COc1ccc2c(c1)[C@@H]1[C@H](C(=O)O2)C(=S)N[C@]12C(=O)N(c1ccccc1)c1ccccc12.
What is the InChIKey of (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The InChIKey is RCBDGZLHLJSKHP-BKSPAHHJSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-30-15-11-12-19-16(13-15)21-20(23(28)31-19)22(32)26-25(21)17-9-5-6-10-18(17)27(24(25)29)14-7-3-2-4-8-14/h2-13,20-21H,1H3,(H,26,32)/t20-,21+,25-/m0/s1.
What are the key properties of (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione has a molecular weight of 442.50 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is sourced from PubChem (CID 146161901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).