2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid

C17H15NO5S — CID 91365868

IUPAC2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid
SMILESCOC(=O)CC1c2cscc2C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C17H15NO5S/c1-23-16(21)6-11-10-4-2-3-5-14(10)18(7-15(19)20)17(22)13-9-24-8-12(11)13/h2-5,8-9,11H,6-7H2,1H3,(H,19,20)
InChIKeyAHQBSAGWWWAYEG-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.49
Rot. Bonds4

About 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid

2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid (PubChem CID 91365868) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid
PubChem CID91365868
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid
SMILESCOC(=O)CC1c2cscc2C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C17H15NO5S/c1-23-16(21)6-11-10-4-2-3-5-14(10)18(7-15(19)20)17(22)13-9-24-8-12(11)13/h2-5,8-9,11H,6-7H2,1H3,(H,19,20)
InChIKeyAHQBSAGWWWAYEG-UHFFFAOYSA-N
XLogP2.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid (CID 91365868) is 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid is COC(=O)CC1c2cscc2C(=O)N(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid?
The InChIKey is AHQBSAGWWWAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-23-16(21)6-11-10-4-2-3-5-14(10)18(7-15(19)20)17(22)13-9-24-8-12(11)13/h2-5,8-9,11H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid?
2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid has a molecular weight of 345.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-methoxy-2-oxoethyl)-4-oxo-10H-thieno[3,4-c][1]benzazepin-5-yl]acetic acid is sourced from PubChem (CID 91365868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).