1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

C18H15ClFNOS — CID 42643454

IUPAC1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(F)cc1
InChIInChI=1S/C18H15ClFNOS/c1-10-17(11(2)22)18(12-3-6-14(20)7-4-12)23-16-8-5-13(19)9-15(16)21-10/h3-9,18,21H,1-2H3
InChIKeyUNSYJMOUJCYLIQ-UHFFFAOYSA-N
MW347.84 g/mol
LogP5.60
Rot. Bonds2

About 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42643454) has the molecular formula C18H15ClFNOS and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42643454
Molecular FormulaC18H15ClFNOS
Molecular Weight347.84 g/mol
Exact Mass347.05
IUPAC Name1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(F)cc1
InChIInChI=1S/C18H15ClFNOS/c1-10-17(11(2)22)18(12-3-6-14(20)7-4-12)23-16-8-5-13(19)9-15(16)21-10/h3-9,18,21H,1-2H3
InChIKeyUNSYJMOUJCYLIQ-UHFFFAOYSA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.84
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42643454) is 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(F)cc1.
What is the InChIKey of 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is UNSYJMOUJCYLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNOS/c1-10-17(11(2)22)18(12-3-6-14(20)7-4-12)23-16-8-5-13(19)9-15(16)21-10/h3-9,18,21H,1-2H3.
What are the key properties of 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 347.84 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42643454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).