N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C18H17ClN2O2S — CID 40504664

IUPACN-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESC[C@H]1CC(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2S1
InChIInChI=1S/C18H17ClN2O2S/c1-12-9-18(23)21(15-7-2-3-8-16(15)24-12)11-17(22)20-14-6-4-5-13(19)10-14/h2-8,10,12H,9,11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeySGHMLTHXZSCHSL-LBPRGKRZSA-N
MW360.87 g/mol
LogP4.20
Rot. Bonds3

About N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 40504664) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID40504664
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESC[C@H]1CC(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2S1
InChIInChI=1S/C18H17ClN2O2S/c1-12-9-18(23)21(15-7-2-3-8-16(15)24-12)11-17(22)20-14-6-4-5-13(19)10-14/h2-8,10,12H,9,11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeySGHMLTHXZSCHSL-LBPRGKRZSA-N
XLogP4.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504678
N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878085
2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 7117110
N-(4-bromophenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504667
N-(3-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875244
N-(4-ethylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 6623081
N-[(2-chlorophenyl)methyl]-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 18554006
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391
2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
CID 16815043
2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92667324
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033456

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 40504664) is N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is C[C@H]1CC(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2S1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is SGHMLTHXZSCHSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-9-18(23)21(15-7-2-3-8-16(15)24-12)11-17(22)20-14-6-4-5-13(19)10-14/h2-8,10,12H,9,11H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 360.87 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 40504664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).