methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate

C21H23NO3S — CID 99878754

IUPACmethyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCS[C@H](c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H23NO3S/c1-15-5-3-4-6-18(15)19-11-12-22(13-14-26-19)20(23)16-7-9-17(10-8-16)21(24)25-2/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1
InChIKeyBDLYSHPPNVHCCX-IBGZPJMESA-N
MW369.49 g/mol
LogP4.10
Rot. Bonds3

About methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate

methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate (PubChem CID 99878754) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate
PubChem CID99878754
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namemethyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCS[C@H](c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H23NO3S/c1-15-5-3-4-6-18(15)19-11-12-22(13-14-26-19)20(23)16-7-9-17(10-8-16)21(24)25-2/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1
InChIKeyBDLYSHPPNVHCCX-IBGZPJMESA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate?
The IUPAC name of methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate (CID 99878754) is methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCS[C@H](c3ccccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate?
The InChIKey is BDLYSHPPNVHCCX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO3S/c1-15-5-3-4-6-18(15)19-11-12-22(13-14-26-19)20(23)16-7-9-17(10-8-16)21(24)25-2/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate?
methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate has a molecular weight of 369.49 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7S)-7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]benzoate is sourced from PubChem (CID 99878754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).