7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid

C14H16O3S — CID 82624731

IUPAC7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
SMILESCCC(=O)c1ccc2c(c1)C(C(=O)O)CCCS2
InChIInChI=1S/C14H16O3S/c1-2-12(15)9-5-6-13-11(8-9)10(14(16)17)4-3-7-18-13/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)
InChIKeySDCMMRKTRDMNQQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.33
Rot. Bonds3

About 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid

7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid (PubChem CID 82624731) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid.

Molecular Properties

Compound Name7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
PubChem CID82624731
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
SMILESCCC(=O)c1ccc2c(c1)C(C(=O)O)CCCS2
InChIInChI=1S/C14H16O3S/c1-2-12(15)9-5-6-13-11(8-9)10(14(16)17)4-3-7-18-13/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)
InChIKeySDCMMRKTRDMNQQ-UHFFFAOYSA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
The IUPAC name of 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid (CID 82624731) is 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid.
What is the SMILES notation for 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
The canonical SMILES for 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid is CCC(=O)c1ccc2c(c1)C(C(=O)O)CCCS2.
What is the InChIKey of 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
The InChIKey is SDCMMRKTRDMNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-12(15)9-5-6-13-11(8-9)10(14(16)17)4-3-7-18-13/h5-6,8,10H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid is sourced from PubChem (CID 82624731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).