5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid

C14H19NO4S — CID 21466060

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2sc(C(=O)O)cc2C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-4-5-10-9(8-15)7-11(20-10)12(16)17/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyKQTGEVZDEWBXMN-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.13
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid (PubChem CID 21466060) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid
PubChem CID21466060
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2sc(C(=O)O)cc2C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-4-5-10-9(8-15)7-11(20-10)12(16)17/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyKQTGEVZDEWBXMN-UHFFFAOYSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid (CID 21466060) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCc2sc(C(=O)O)cc2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid?
The InChIKey is KQTGEVZDEWBXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-4-5-10-9(8-15)7-11(20-10)12(16)17/h7H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylic acid is sourced from PubChem (CID 21466060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).