ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate

C13H14ClNO3S — CID 2767692

IUPACethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO3S/c1-2-18-13(17)8-15-10-7-9(14)3-4-11(10)19-6-5-12(15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyPPRLVJNXJRMUEP-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate

ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate (PubChem CID 2767692) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
PubChem CID2767692
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Nameethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO3S/c1-2-18-13(17)8-15-10-7-9(14)3-4-11(10)19-6-5-12(15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyPPRLVJNXJRMUEP-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The IUPAC name of ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate (CID 2767692) is ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The canonical SMILES for ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate is CCOC(=O)CN1C(=O)CCSc2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The InChIKey is PPRLVJNXJRMUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-2-18-13(17)8-15-10-7-9(14)3-4-11(10)19-6-5-12(15)16/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate has a molecular weight of 299.78 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate is sourced from PubChem (CID 2767692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).