7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C17H16ClNOS — CID 1474899

IUPAC7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1cccc(CN2C(=O)CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H16ClNOS/c1-12-3-2-4-13(9-12)11-19-15-10-14(18)5-6-16(15)21-8-7-17(19)20/h2-6,9-10H,7-8,11H2,1H3
InChIKeyOBLUEIWUPYCZAS-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.68
Rot. Bonds2

About 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 1474899) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID1474899
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1cccc(CN2C(=O)CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H16ClNOS/c1-12-3-2-4-13(9-12)11-19-15-10-14(18)5-6-16(15)21-8-7-17(19)20/h2-6,9-10H,7-8,11H2,1H3
InChIKeyOBLUEIWUPYCZAS-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 1474899) is 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is Cc1cccc(CN2C(=O)CCSc3ccc(Cl)cc32)c1.
What is the InChIKey of 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is OBLUEIWUPYCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-12-3-2-4-13(9-12)11-19-15-10-14(18)5-6-16(15)21-8-7-17(19)20/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 317.84 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 1474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).