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

C17H16ClNOS — CID 1488845

IUPAC5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CCS2
InChIInChI=1S/C17H16ClNOS/c1-12-2-7-16-15(10-12)19(17(20)8-9-21-16)11-13-3-5-14(18)6-4-13/h2-7,10H,8-9,11H2,1H3
InChIKeyVDNUOANOLBOKHL-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.68
Rot. Bonds2

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

5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 1488845) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID1488845
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CCS2
InChIInChI=1S/C17H16ClNOS/c1-12-2-7-16-15(10-12)19(17(20)8-9-21-16)11-13-3-5-14(18)6-4-13/h2-7,10H,8-9,11H2,1H3
InChIKeyVDNUOANOLBOKHL-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 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 1488845) is 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is Cc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CCS2.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is VDNUOANOLBOKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-12-2-7-16-15(10-12)19(17(20)8-9-21-16)11-13-3-5-14(18)6-4-13/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[(4-chlorophenyl)methyl]-7-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 5-[(4-chlorophenyl)methyl]-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 1488845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).