4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

C16H14BrNO2S — CID 63747928

IUPAC4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESO=C(CN1C(=O)CCCc2sccc21)c1ccccc1Br
InChIInChI=1S/C16H14BrNO2S/c17-12-5-2-1-4-11(12)14(19)10-18-13-8-9-21-15(13)6-3-7-16(18)20/h1-2,4-5,8-9H,3,6-7,10H2
InChIKeyIMVRZYNZJJOBTG-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.06
Rot. Bonds3

About 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 63747928) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID63747928
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESO=C(CN1C(=O)CCCc2sccc21)c1ccccc1Br
InChIInChI=1S/C16H14BrNO2S/c17-12-5-2-1-4-11(12)14(19)10-18-13-8-9-21-15(13)6-3-7-16(18)20/h1-2,4-5,8-9H,3,6-7,10H2
InChIKeyIMVRZYNZJJOBTG-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 63747928) is 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is O=C(CN1C(=O)CCCc2sccc21)c1ccccc1Br.
What is the InChIKey of 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is IMVRZYNZJJOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c17-12-5-2-1-4-11(12)14(19)10-18-13-8-9-21-15(13)6-3-7-16(18)20/h1-2,4-5,8-9H,3,6-7,10H2.
What are the key properties of 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 364.26 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 63747928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).