5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid

C13H17NO3S — CID 82625221

IUPAC5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid
SMILESCOc1ccc2c(c1C)C(N)(C(=O)O)CCCS2
InChIInChI=1S/C13H17NO3S/c1-8-9(17-2)4-5-10-11(8)13(14,12(15)16)6-3-7-18-10/h4-5H,3,6-7,14H2,1-2H3,(H,15,16)
InChIKeyBBQBVYYYFHVISW-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.13
Rot. Bonds2

About 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid

5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid (PubChem CID 82625221) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid
PubChem CID82625221
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid
SMILESCOc1ccc2c(c1C)C(N)(C(=O)O)CCCS2
InChIInChI=1S/C13H17NO3S/c1-8-9(17-2)4-5-10-11(8)13(14,12(15)16)6-3-7-18-10/h4-5H,3,6-7,14H2,1-2H3,(H,15,16)
InChIKeyBBQBVYYYFHVISW-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid?
The IUPAC name of 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid (CID 82625221) is 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid.
What is the SMILES notation for 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid?
The canonical SMILES for 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid is COc1ccc2c(c1C)C(N)(C(=O)O)CCCS2.
What is the InChIKey of 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid?
The InChIKey is BBQBVYYYFHVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-9(17-2)4-5-10-11(8)13(14,12(15)16)6-3-7-18-10/h4-5H,3,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid?
5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzothiepine-5-carboxylic acid is sourced from PubChem (CID 82625221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).