2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C16H20N2O2S — CID 3242970

IUPAC2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(CC(=O)N2CCCC2)c2ccccc2S1
InChIInChI=1S/C16H20N2O2S/c1-12-10-15(19)18(11-16(20)17-8-4-5-9-17)13-6-2-3-7-14(13)21-12/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyABUYJJVDPRLQHJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.53
Rot. Bonds2

About 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 3242970) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID3242970
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(CC(=O)N2CCCC2)c2ccccc2S1
InChIInChI=1S/C16H20N2O2S/c1-12-10-15(19)18(11-16(20)17-8-4-5-9-17)13-6-2-3-7-14(13)21-12/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyABUYJJVDPRLQHJ-UHFFFAOYSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 3242970) is 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CC1CC(=O)N(CC(=O)N2CCCC2)c2ccccc2S1.
What is the InChIKey of 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is ABUYJJVDPRLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12-10-15(19)18(11-16(20)17-8-4-5-9-17)13-6-2-3-7-14(13)21-12/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 304.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 3242970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).