2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid

C10H11NO3S — CID 50990565

IUPAC2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid
SMILESO=C(O)CN1CCCc2sccc2C1=O
InChIInChI=1S/C10H11NO3S/c12-9(13)6-11-4-1-2-8-7(10(11)14)3-5-15-8/h3,5H,1-2,4,6H2,(H,12,13)
InChIKeyXVNIHLWEQXHXPC-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.22
Rot. Bonds2

About 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid

2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid (PubChem CID 50990565) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid
PubChem CID50990565
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid
SMILESO=C(O)CN1CCCc2sccc2C1=O
InChIInChI=1S/C10H11NO3S/c12-9(13)6-11-4-1-2-8-7(10(11)14)3-5-15-8/h3,5H,1-2,4,6H2,(H,12,13)
InChIKeyXVNIHLWEQXHXPC-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid?
The IUPAC name of 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid (CID 50990565) is 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid is O=C(O)CN1CCCc2sccc2C1=O.
What is the InChIKey of 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid?
The InChIKey is XVNIHLWEQXHXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c12-9(13)6-11-4-1-2-8-7(10(11)14)3-5-15-8/h3,5H,1-2,4,6H2,(H,12,13).
What are the key properties of 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid?
2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid has a molecular weight of 225.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid is sourced from PubChem (CID 50990565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).