propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate

C21H22ClNO4S — CID 68924151

IUPACpropan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
SMILESCOc1ccccc1C1SC(CC(=O)OC(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H22ClNO4S/c1-12(2)27-19(24)11-18-21(25)23-16-9-8-13(22)10-15(16)20(28-18)14-6-4-5-7-17(14)26-3/h4-10,12,18,20H,11H2,1-3H3,(H,23,25)
InChIKeyNQALMMXLAMKNQF-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.83
Rot. Bonds5

About propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate

propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (PubChem CID 68924151) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
PubChem CID68924151
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Namepropan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
SMILESCOc1ccccc1C1SC(CC(=O)OC(C)C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H22ClNO4S/c1-12(2)27-19(24)11-18-21(25)23-16-9-8-13(22)10-15(16)20(28-18)14-6-4-5-7-17(14)26-3/h4-10,12,18,20H,11H2,1-3H3,(H,23,25)
InChIKeyNQALMMXLAMKNQF-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68919040
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate
CID 68918232
ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 87623660
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68915810
propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68922314
propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68919299
2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione
CID 143455789
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (CID 68924151) is propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is COc1ccccc1C1SC(CC(=O)OC(C)C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The InChIKey is NQALMMXLAMKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-12(2)27-19(24)11-18-21(25)23-16-9-8-13(22)10-15(16)20(28-18)14-6-4-5-7-17(14)26-3/h4-10,12,18,20H,11H2,1-3H3,(H,23,25).
What are the key properties of propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate has a molecular weight of 419.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is sourced from PubChem (CID 68924151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).