[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C15H20BrNO2S — CID 81210960

IUPAC[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCOC(CBr)C1
InChIInChI=1S/C15H20BrNO2S/c16-9-12-10-17(6-7-19-12)15(18)14-8-11-4-2-1-3-5-13(11)20-14/h8,12H,1-7,9-10H2
InChIKeyBZFXRVGZNCZDLT-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.25
Rot. Bonds2

About [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 81210960) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID81210960
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCOC(CBr)C1
InChIInChI=1S/C15H20BrNO2S/c16-9-12-10-17(6-7-19-12)15(18)14-8-11-4-2-1-3-5-13(11)20-14/h8,12H,1-7,9-10H2
InChIKeyBZFXRVGZNCZDLT-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 81211324
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
(3-aminopiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 119378375
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114801244
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 154852601
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 110242955

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 81210960) is [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCCC2)N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is BZFXRVGZNCZDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-9-12-10-17(6-7-19-12)15(18)14-8-11-4-2-1-3-5-13(11)20-14/h8,12H,1-7,9-10H2.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 358.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 81210960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).