methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate

C16H21NO5S — CID 16746547

IUPACmethyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate
SMILESCOC(=O)C(CC(C)C)N1CCC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H21NO5S/c1-11(2)10-13(16(19)22-3)17-9-8-14(18)12-6-4-5-7-15(12)23(17,20)21/h4-7,11,13H,8-10H2,1-3H3
InChIKeyHFCRFKPOJQKBPN-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.85
Rot. Bonds4

About methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate

methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate (PubChem CID 16746547) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate
PubChem CID16746547
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate
SMILESCOC(=O)C(CC(C)C)N1CCC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H21NO5S/c1-11(2)10-13(16(19)22-3)17-9-8-14(18)12-6-4-5-7-15(12)23(17,20)21/h4-7,11,13H,8-10H2,1-3H3
InChIKeyHFCRFKPOJQKBPN-UHFFFAOYSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate (CID 16746547) is methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate is COC(=O)C(CC(C)C)N1CCC(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
The InChIKey is HFCRFKPOJQKBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11(2)10-13(16(19)22-3)17-9-8-14(18)12-6-4-5-7-15(12)23(17,20)21/h4-7,11,13H,8-10H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate?
methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate has a molecular weight of 339.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(1,1,5-trioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanoate is sourced from PubChem (CID 16746547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).