3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C12H19NOS — CID 46849909

IUPAC3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESCOc1c(C(C)C)sc2c1CCNCC2
InChIInChI=1S/C12H19NOS/c1-8(2)12-11(14-3)9-4-6-13-7-5-10(9)15-12/h8,13H,4-7H2,1-3H3
InChIKeyIYBIMKRPFYSBFS-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.57
Rot. Bonds2

About 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 46849909) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID46849909
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESCOc1c(C(C)C)sc2c1CCNCC2
InChIInChI=1S/C12H19NOS/c1-8(2)12-11(14-3)9-4-6-13-7-5-10(9)15-12/h8,13H,4-7H2,1-3H3
InChIKeyIYBIMKRPFYSBFS-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 46849909) is 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is COc1c(C(C)C)sc2c1CCNCC2.
What is the InChIKey of 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is IYBIMKRPFYSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-8(2)12-11(14-3)9-4-6-13-7-5-10(9)15-12/h8,13H,4-7H2,1-3H3.
What are the key properties of 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 225.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-propan-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 46849909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).