1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one

C18H16ClNOS — CID 58872170

IUPAC1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one
SMILESCCCCC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C18H16ClNOS/c1-2-3-7-15(21)12-9-10-17-14(11-12)20-18(19)13-6-4-5-8-16(13)22-17/h4-6,8-11H,2-3,7H2,1H3
InChIKeyUHPRNUFSOCLOHB-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.84
Rot. Bonds4

About 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one

1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one (PubChem CID 58872170) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one
PubChem CID58872170
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one
SMILESCCCCC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C18H16ClNOS/c1-2-3-7-15(21)12-9-10-17-14(11-12)20-18(19)13-6-4-5-8-16(13)22-17/h4-6,8-11H,2-3,7H2,1H3
InChIKeyUHPRNUFSOCLOHB-UHFFFAOYSA-N
XLogP5.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one?
The IUPAC name of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one (CID 58872170) is 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one.
What is the SMILES notation for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one?
The canonical SMILES for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one is CCCCC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one?
The InChIKey is UHPRNUFSOCLOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-2-3-7-15(21)12-9-10-17-14(11-12)20-18(19)13-6-4-5-8-16(13)22-17/h4-6,8-11H,2-3,7H2,1H3.
What are the key properties of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one?
1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one has a molecular weight of 329.85 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)pentan-1-one is sourced from PubChem (CID 58872170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).