2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one

C9H10BrNOS — CID 82380146

IUPAC2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one
SMILESCC1Cc2cc(Br)sc2C(=O)CN1
InChIInChI=1S/C9H10BrNOS/c1-5-2-6-3-8(10)13-9(6)7(12)4-11-5/h3,5,11H,2,4H2,1H3
InChIKeyITVQTPULPPYADO-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.23
Rot. Bonds

About 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one

2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one (PubChem CID 82380146) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one.

Molecular Properties

Compound Name2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one
PubChem CID82380146
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one
SMILESCC1Cc2cc(Br)sc2C(=O)CN1
InChIInChI=1S/C9H10BrNOS/c1-5-2-6-3-8(10)13-9(6)7(12)4-11-5/h3,5,11H,2,4H2,1H3
InChIKeyITVQTPULPPYADO-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one
CID 82400016
2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one
CID 131606917
(3S)-6-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 155921000
7-methyl-5,6,7,8-tetrahydrofuro[2,3-d]azepin-4-one
CID 82414662
(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 131106139
2-bromo-4,6-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 84705603
3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol
CID 142557918
6,8-dichloro-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 62375422
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 130904182
(3R)-3-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 130658829
7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 79981005
2-bromo-6,7-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepin-4-one
CID 82378881

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one?
The IUPAC name of 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one (CID 82380146) is 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one.
What is the SMILES notation for 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one?
The canonical SMILES for 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one is CC1Cc2cc(Br)sc2C(=O)CN1.
What is the InChIKey of 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one?
The InChIKey is ITVQTPULPPYADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c1-5-2-6-3-8(10)13-9(6)7(12)4-11-5/h3,5,11H,2,4H2,1H3.
What are the key properties of 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one?
2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one has a molecular weight of 260.16 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4,5,6,7-tetrahydrothieno[2,3-d]azepin-8-one is sourced from PubChem (CID 82380146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).