8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one

C17H14ClNO2S — CID 10382057

IUPAC8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C17H14ClNO2S/c18-13-6-7-14-16(10-13)22-9-8-17(21)19(14)11-15(20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeySZQWVNHKQHVVER-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.05
Rot. Bonds3

About 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one

8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 10382057) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID10382057
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C17H14ClNO2S/c18-13-6-7-14-16(10-13)22-9-8-17(21)19(14)11-15(20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeySZQWVNHKQHVVER-UHFFFAOYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 10382057) is 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one is O=C(CN1C(=O)CCSc2cc(Cl)ccc21)c1ccccc1.
What is the InChIKey of 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is SZQWVNHKQHVVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-13-6-7-14-16(10-13)22-9-8-17(21)19(14)11-15(20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 331.82 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10382057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).