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

C19H19NO2S — CID 42647050

IUPAC1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCOc1ccc(C2Sc3ccccc3NC(C)=C2C(C)=O)cc1
InChIInChI=1S/C19H19NO2S/c1-12-18(13(2)21)19(14-8-10-15(22-3)11-9-14)23-17-7-5-4-6-16(17)20-12/h4-11,19-20H,1-3H3
InChIKeyUABGZMDFGGPCBU-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.82
Rot. Bonds3

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

1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42647050) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42647050
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCOc1ccc(C2Sc3ccccc3NC(C)=C2C(C)=O)cc1
InChIInChI=1S/C19H19NO2S/c1-12-18(13(2)21)19(14-8-10-15(22-3)11-9-14)23-17-7-5-4-6-16(17)20-12/h4-11,19-20H,1-3H3
InChIKeyUABGZMDFGGPCBU-UHFFFAOYSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42647050) is 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is COc1ccc(C2Sc3ccccc3NC(C)=C2C(C)=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is UABGZMDFGGPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-12-18(13(2)21)19(14-8-10-15(22-3)11-9-14)23-17-7-5-4-6-16(17)20-12/h4-11,19-20H,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 325.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42647050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).