methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate

C20H17NO4S — CID 166630617

IUPACmethyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate
SMILESC=CC(=O)N1C(=O)CC(c2ccc(C(=O)OC)cc2)Sc2ccccc21
InChIInChI=1S/C20H17NO4S/c1-3-18(22)21-15-6-4-5-7-16(15)26-17(12-19(21)23)13-8-10-14(11-9-13)20(24)25-2/h3-11,17H,1,12H2,2H3
InChIKeyVFPHJNKEVMZPTL-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.76
Rot. Bonds3

About methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate

methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate (PubChem CID 166630617) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate
PubChem CID166630617
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namemethyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate
SMILESC=CC(=O)N1C(=O)CC(c2ccc(C(=O)OC)cc2)Sc2ccccc21
InChIInChI=1S/C20H17NO4S/c1-3-18(22)21-15-6-4-5-7-16(15)26-17(12-19(21)23)13-8-10-14(11-9-13)20(24)25-2/h3-11,17H,1,12H2,2H3
InChIKeyVFPHJNKEVMZPTL-UHFFFAOYSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate?
The IUPAC name of methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate (CID 166630617) is methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate is C=CC(=O)N1C(=O)CC(c2ccc(C(=O)OC)cc2)Sc2ccccc21.
What is the InChIKey of methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate?
The InChIKey is VFPHJNKEVMZPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-3-18(22)21-15-6-4-5-7-16(15)26-17(12-19(21)23)13-8-10-14(11-9-13)20(24)25-2/h3-11,17H,1,12H2,2H3.
What are the key properties of methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate?
methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate has a molecular weight of 367.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate is sourced from PubChem (CID 166630617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).