6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C15H23NOS — CID 61289099

IUPAC6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)c2c(C)ccc(C)c21
InChIInChI=1S/C15H23NOS/c1-4-9-16-13-6-5-10-18(17)15-12(3)8-7-11(2)14(13)15/h7-8,13,16H,4-6,9-10H2,1-3H3
InChIKeyYKHYTCKSIBZECT-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.25
Rot. Bonds3

About 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61289099) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound Name6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61289099
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)c2c(C)ccc(C)c21
InChIInChI=1S/C15H23NOS/c1-4-9-16-13-6-5-10-18(17)15-12(3)8-7-11(2)14(13)15/h7-8,13,16H,4-6,9-10H2,1-3H3
InChIKeyYKHYTCKSIBZECT-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61289099) is 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is CCCNC1CCCS(=O)c2c(C)ccc(C)c21.
What is the InChIKey of 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is YKHYTCKSIBZECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-4-9-16-13-6-5-10-18(17)15-12(3)8-7-11(2)14(13)15/h7-8,13,16H,4-6,9-10H2,1-3H3.
What are the key properties of 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 265.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61289099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).