3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

C14H19NO2S — CID 146268788

IUPAC3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCCC1(CC)CSc2cc(OC)ccc2NC1=O
InChIInChI=1S/C14H19NO2S/c1-4-14(5-2)9-18-12-8-10(17-3)6-7-11(12)15-13(14)16/h6-8H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyMHXHDDPGIXRQQH-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.55
Rot. Bonds3

About 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one (PubChem CID 146268788) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
PubChem CID146268788
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCCC1(CC)CSc2cc(OC)ccc2NC1=O
InChIInChI=1S/C14H19NO2S/c1-4-14(5-2)9-18-12-8-10(17-3)6-7-11(12)15-13(14)16/h6-8H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyMHXHDDPGIXRQQH-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one (CID 146268788) is 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one is CCC1(CC)CSc2cc(OC)ccc2NC1=O.
What is the InChIKey of 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is MHXHDDPGIXRQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-4-14(5-2)9-18-12-8-10(17-3)6-7-11(12)15-13(14)16/h6-8H,4-5,9H2,1-3H3,(H,15,16).
What are the key properties of 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 265.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 146268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).