4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid

C13H17NO3S — CID 82625213

IUPAC4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid
SMILESCOc1cc2c(cc1C)SCCC(N)(C(=O)O)C2
InChIInChI=1S/C13H17NO3S/c1-8-5-11-9(6-10(8)17-2)7-13(14,12(15)16)3-4-18-11/h5-6H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyCVZBSLXDGHWDCN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.82
Rot. Bonds2

About 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid

4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid (PubChem CID 82625213) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid
PubChem CID82625213
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid
SMILESCOc1cc2c(cc1C)SCCC(N)(C(=O)O)C2
InChIInChI=1S/C13H17NO3S/c1-8-5-11-9(6-10(8)17-2)7-13(14,12(15)16)3-4-18-11/h5-6H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyCVZBSLXDGHWDCN-UHFFFAOYSA-N
XLogP1.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid?
The IUPAC name of 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid (CID 82625213) is 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid.
What is the SMILES notation for 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid?
The canonical SMILES for 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid is COc1cc2c(cc1C)SCCC(N)(C(=O)O)C2.
What is the InChIKey of 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid?
The InChIKey is CVZBSLXDGHWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-5-11-9(6-10(8)17-2)7-13(14,12(15)16)3-4-18-11/h5-6H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid?
4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid is sourced from PubChem (CID 82625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).