(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione

C19H14N2O3S — CID 146161893

IUPAC(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESCN1C(=O)[C@@]2(NC(=S)[C@@H]3C(=O)Oc4ccccc4[C@@H]32)c2ccccc21
InChIInChI=1S/C19H14N2O3S/c1-21-12-8-4-3-7-11(12)19(18(21)23)15-10-6-2-5-9-13(10)24-17(22)14(15)16(25)20-19/h2-9,14-15H,1H3,(H,20,25)/t14-,15+,19-/m1/s1
InChIKeyTWNVBDZCHISNIS-ZRGWGRIASA-N
MW350.40 g/mol
LogP2.11
Rot. Bonds

About (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione

(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (PubChem CID 146161893) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
PubChem CID146161893
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESCN1C(=O)[C@@]2(NC(=S)[C@@H]3C(=O)Oc4ccccc4[C@@H]32)c2ccccc21
InChIInChI=1S/C19H14N2O3S/c1-21-12-8-4-3-7-11(12)19(18(21)23)15-10-6-2-5-9-13(10)24-17(22)14(15)16(25)20-19/h2-9,14-15H,1H3,(H,20,25)/t14-,15+,19-/m1/s1
InChIKeyTWNVBDZCHISNIS-ZRGWGRIASA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 155937324
(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497492
(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357
(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102443852
(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097042
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097039
(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497486
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 155937318

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The IUPAC name of (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (CID 146161893) is (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione.
What is the SMILES notation for (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The canonical SMILES for (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is CN1C(=O)[C@@]2(NC(=S)[C@@H]3C(=O)Oc4ccccc4[C@@H]32)c2ccccc21.
What is the InChIKey of (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The InChIKey is TWNVBDZCHISNIS-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-21-12-8-4-3-7-11(12)19(18(21)23)15-10-6-2-5-9-13(10)24-17(22)14(15)16(25)20-19/h2-9,14-15H,1H3,(H,20,25)/t14-,15+,19-/m1/s1.
What are the key properties of (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione has a molecular weight of 350.40 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is sourced from PubChem (CID 146161893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).