3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid

C16H20F3NO4S — CID 66934395

IUPAC3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)N1CCc2sc(C(CC(=O)O)C(F)(F)F)cc2C(C)C1
InChIInChI=1S/C16H20F3NO4S/c1-3-24-15(23)20-5-4-12-10(9(2)8-20)6-13(25-12)11(7-14(21)22)16(17,18)19/h6,9,11H,3-5,7-8H2,1-2H3,(H,21,22)
InChIKeySQCZLURGHVYWKQ-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.99
Rot. Bonds4

About 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid

3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 66934395) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid
PubChem CID66934395
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)N1CCc2sc(C(CC(=O)O)C(F)(F)F)cc2C(C)C1
InChIInChI=1S/C16H20F3NO4S/c1-3-24-15(23)20-5-4-12-10(9(2)8-20)6-13(25-12)11(7-14(21)22)16(17,18)19/h6,9,11H,3-5,7-8H2,1-2H3,(H,21,22)
InChIKeySQCZLURGHVYWKQ-UHFFFAOYSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid (CID 66934395) is 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid is CCOC(=O)N1CCc2sc(C(CC(=O)O)C(F)(F)F)cc2C(C)C1.
What is the InChIKey of 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is SQCZLURGHVYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-3-24-15(23)20-5-4-12-10(9(2)8-20)6-13(25-12)11(7-14(21)22)16(17,18)19/h6,9,11H,3-5,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid?
3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 379.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 66934395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).