methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate

C13H17NO3S — CID 24763625

IUPACmethyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
SMILESCOC(=O)CN1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C13H17NO3S/c1-16-11-3-4-12-10(7-11)8-14(5-6-18-12)9-13(15)17-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWIOIUMAETYQIQB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate

methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate (PubChem CID 24763625) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
PubChem CID24763625
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
SMILESCOC(=O)CN1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C13H17NO3S/c1-16-11-3-4-12-10(7-11)8-14(5-6-18-12)9-13(15)17-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWIOIUMAETYQIQB-UHFFFAOYSA-N
XLogP1.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate?
The IUPAC name of methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate (CID 24763625) is methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate.
What is the SMILES notation for methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate?
The canonical SMILES for methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate is COC(=O)CN1CCSc2ccc(OC)cc2C1.
What is the InChIKey of methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate?
The InChIKey is WIOIUMAETYQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-11-3-4-12-10(7-11)8-14(5-6-18-12)9-13(15)17-2/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate?
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate has a molecular weight of 267.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate is sourced from PubChem (CID 24763625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).