7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid

C14H19NO6S — CID 67827099

IUPAC7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid
SMILESCOc1cc2c(cc1S(C)=O)NCCCC2.O=C(O)C(=O)O
InChIInChI=1S/C12H17NO2S.C2H2O4/c1-15-11-7-9-5-3-4-6-13-10(9)8-12(11)16(2)14;3-1(4)2(5)6/h7-8,13H,3-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNCEAVILOSZFVPM-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.34
Rot. Bonds2

About 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid

7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid (PubChem CID 67827099) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid.

Molecular Properties

Compound Name7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid
PubChem CID67827099
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid
SMILESCOc1cc2c(cc1S(C)=O)NCCCC2.O=C(O)C(=O)O
InChIInChI=1S/C12H17NO2S.C2H2O4/c1-15-11-7-9-5-3-4-6-13-10(9)8-12(11)16(2)14;3-1(4)2(5)6/h7-8,13H,3-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNCEAVILOSZFVPM-UHFFFAOYSA-N
XLogP1.34
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid?
The IUPAC name of 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid (CID 67827099) is 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid.
What is the SMILES notation for 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid?
The canonical SMILES for 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid is COc1cc2c(cc1S(C)=O)NCCCC2.O=C(O)C(=O)O.
What is the InChIKey of 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid?
The InChIKey is NCEAVILOSZFVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C2H2O4/c1-15-11-7-9-5-3-4-6-13-10(9)8-12(11)16(2)14;3-1(4)2(5)6/h7-8,13H,3-6H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid?
7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid has a molecular weight of 329.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-methylsulfinyl-2,3,4,5-tetrahydro-1H-1-benzazepine;oxalic acid is sourced from PubChem (CID 67827099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).