7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H16ClNOS — CID 61085236

IUPAC7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(C(Cl)c2ccc3c(c2)CCCC(=O)N3)s1
InChIInChI=1S/C16H16ClNOS/c1-10-5-8-14(20-10)16(17)12-6-7-13-11(9-12)3-2-4-15(19)18-13/h5-9,16H,2-4H2,1H3,(H,18,19)
InChIKeyDGJVQCNTNNXZCC-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.66
Rot. Bonds2

About 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61085236) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61085236
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(C(Cl)c2ccc3c(c2)CCCC(=O)N3)s1
InChIInChI=1S/C16H16ClNOS/c1-10-5-8-14(20-10)16(17)12-6-7-13-11(9-12)3-2-4-15(19)18-13/h5-9,16H,2-4H2,1H3,(H,18,19)
InChIKeyDGJVQCNTNNXZCC-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 65238894
7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107964552
7-[amino-(5-chlorothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62277824
6-[ethylamino-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 43490884
7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085451
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61085236) is 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1ccc(C(Cl)c2ccc3c(c2)CCCC(=O)N3)s1.
What is the InChIKey of 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DGJVQCNTNNXZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-10-5-8-14(20-10)16(17)12-6-7-13-11(9-12)3-2-4-15(19)18-13/h5-9,16H,2-4H2,1H3,(H,18,19).
What are the key properties of 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 305.83 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61085236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).