7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C13H18ClNOS — CID 61288709

IUPAC7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H18ClNOS/c1-2-7-15-12-4-3-8-17(16)13-6-5-10(14)9-11(12)13/h5-6,9,12,15H,2-4,7-8H2,1H3
InChIKeyXMTIXQUWJCVDSA-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.28
Rot. Bonds3

About 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61288709) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound Name7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61288709
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)c2ccc(Cl)cc21
InChIInChI=1S/C13H18ClNOS/c1-2-7-15-12-4-3-8-17(16)13-6-5-10(14)9-11(12)13/h5-6,9,12,15H,2-4,7-8H2,1H3
InChIKeyXMTIXQUWJCVDSA-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61288709) is 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is CCCNC1CCCS(=O)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is XMTIXQUWJCVDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-2-7-15-12-4-3-8-17(16)13-6-5-10(14)9-11(12)13/h5-6,9,12,15H,2-4,7-8H2,1H3.
What are the key properties of 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 271.81 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61288709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).