2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C26H22N2O2S — CID 45221558

IUPAC2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccccc1C1CC(=O)N(Cc2ccc3cccnc3c2)c2ccccc2S1
InChIInChI=1S/C26H22N2O2S/c1-30-23-10-4-2-8-20(23)25-16-26(29)28(22-9-3-5-11-24(22)31-25)17-18-12-13-19-7-6-14-27-21(19)15-18/h2-15,25H,16-17H2,1H3
InChIKeyTVRLLMRBEJTYIQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.01
Rot. Bonds4

About 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 45221558) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID45221558
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccccc1C1CC(=O)N(Cc2ccc3cccnc3c2)c2ccccc2S1
InChIInChI=1S/C26H22N2O2S/c1-30-23-10-4-2-8-20(23)25-16-26(29)28(22-9-3-5-11-24(22)31-25)17-18-12-13-19-7-6-14-27-21(19)15-18/h2-15,25H,16-17H2,1H3
InChIKeyTVRLLMRBEJTYIQ-UHFFFAOYSA-N
XLogP6.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 45221558) is 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccccc1C1CC(=O)N(Cc2ccc3cccnc3c2)c2ccccc2S1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is TVRLLMRBEJTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-30-23-10-4-2-8-20(23)25-16-26(29)28(22-9-3-5-11-24(22)31-25)17-18-12-13-19-7-6-14-27-21(19)15-18/h2-15,25H,16-17H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 426.54 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 45221558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).