(7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline

C21H19NOS — CID 163878051

IUPAC(7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline
SMILESC[C@]12OC1Nc1ccccc1/C2=C\C1C=CC2=CC=CC=CC2S1
InChIInChI=1S/C21H19NOS/c1-21-17(16-8-5-6-9-18(16)22-20(21)23-21)13-15-12-11-14-7-3-2-4-10-19(14)24-15/h2-13,15,19-20,22H,1H3/b17-13+/t15?,19?,20?,21-/m1/s1
InChIKeyPQQOMJKJAKIMKP-CLGKGWKCSA-N
MW333.46 g/mol
LogP4.70
Rot. Bonds1

About (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline

(7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline (PubChem CID 163878051) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline.

Molecular Properties

Compound Name(7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline
PubChem CID163878051
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name(7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline
SMILESC[C@]12OC1Nc1ccccc1/C2=C\C1C=CC2=CC=CC=CC2S1
InChIInChI=1S/C21H19NOS/c1-21-17(16-8-5-6-9-18(16)22-20(21)23-21)13-15-12-11-14-7-3-2-4-10-19(14)24-15/h2-13,15,19-20,22H,1H3/b17-13+/t15?,19?,20?,21-/m1/s1
InChIKeyPQQOMJKJAKIMKP-CLGKGWKCSA-N
XLogP4.70
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline?
The IUPAC name of (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline (CID 163878051) is (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline.
What is the SMILES notation for (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline?
The canonical SMILES for (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline is C[C@]12OC1Nc1ccccc1/C2=C\C1C=CC2=CC=CC=CC2S1.
What is the InChIKey of (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline?
The InChIKey is PQQOMJKJAKIMKP-CLGKGWKCSA-N. The full InChI is InChI=1S/C21H19NOS/c1-21-17(16-8-5-6-9-18(16)22-20(21)23-21)13-15-12-11-14-7-3-2-4-10-19(14)24-15/h2-13,15,19-20,22H,1H3/b17-13+/t15?,19?,20?,21-/m1/s1.
What are the key properties of (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline?
(7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline has a molecular weight of 333.46 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,7aR)-7-(2,9a-dihydrocyclohepta[b]thiopyran-2-ylmethylidene)-7a-methyl-1a,2-dihydrooxireno[2,3-b]quinoline is sourced from PubChem (CID 163878051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).