(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate

C23H27NO4S — CID 73229058

IUPAC(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
SMILESC=C1CCN(C(C(=O)OCc2cccc(C)c2)C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H27NO4S/c1-16(2)22(23(25)28-15-19-9-7-8-17(3)14-19)24-13-12-18(4)20-10-5-6-11-21(20)29(24,26)27/h5-11,14,16,22H,4,12-13,15H2,1-3H3
InChIKeyMBRCTJHGDGMQON-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.17
Rot. Bonds5

About (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate

(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate (PubChem CID 73229058) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
PubChem CID73229058
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
SMILESC=C1CCN(C(C(=O)OCc2cccc(C)c2)C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H27NO4S/c1-16(2)22(23(25)28-15-19-9-7-8-17(3)14-19)24-13-12-18(4)20-10-5-6-11-21(20)29(24,26)27/h5-11,14,16,22H,4,12-13,15H2,1-3H3
InChIKeyMBRCTJHGDGMQON-UHFFFAOYSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
CID 24747469
methyl 2-(6-fluoro-4-methylidene-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)-3-methylbutanoate
CID 24868074
benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
CID 68766803
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
1-methyl-3-(propan-2-yloxymethyl)benzene
CID 10464662
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
The IUPAC name of (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate (CID 73229058) is (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate.
What is the SMILES notation for (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
The canonical SMILES for (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate is C=C1CCN(C(C(=O)OCc2cccc(C)c2)C(C)C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
The InChIKey is MBRCTJHGDGMQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16(2)22(23(25)28-15-19-9-7-8-17(3)14-19)24-13-12-18(4)20-10-5-6-11-21(20)29(24,26)27/h5-11,14,16,22H,4,12-13,15H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate?
(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate has a molecular weight of 413.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate is sourced from PubChem (CID 73229058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).