5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C26H24N2O2S — CID 3666829

IUPAC5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C26H24N2O2S/c1-18-8-2-3-9-20(18)17-28-22-16-19(25(29)27-14-6-7-15-27)12-13-24(22)31-23-11-5-4-10-21(23)26(28)30/h2-5,8-13,16H,6-7,14-15,17H2,1H3
InChIKeyOIBWKBMGSKNJDW-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.54
Rot. Bonds3

About 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 3666829) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID3666829
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C26H24N2O2S/c1-18-8-2-3-9-20(18)17-28-22-16-19(25(29)27-14-6-7-15-27)12-13-24(22)31-23-11-5-4-10-21(23)26(28)30/h2-5,8-13,16H,6-7,14-15,17H2,1H3
InChIKeyOIBWKBMGSKNJDW-UHFFFAOYSA-N
XLogP5.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
CID 4672355
5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 4123799
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92662789
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4640829
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
CID 3653650
N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5098361
5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3667243

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 3666829) is 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCCC3)cc21.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OIBWKBMGSKNJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-18-8-2-3-9-20(18)17-28-22-16-19(25(29)27-14-6-7-15-27)12-13-24(22)31-23-11-5-4-10-21(23)26(28)30/h2-5,8-13,16H,6-7,14-15,17H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 428.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 3666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).