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

C22H24ClNO4S — CID 68924800

IUPACpropan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
SMILESCOc1cccc([C@@H]2S[C@@H](CC(=O)OC(C)C)C(=O)Nc3ccc(Cl)cc32)c1C
InChIInChI=1S/C22H24ClNO4S/c1-12(2)28-20(25)11-19-22(26)24-17-9-8-14(23)10-16(17)21(29-19)15-6-5-7-18(27-4)13(15)3/h5-10,12,19,21H,11H2,1-4H3,(H,24,26)/t19-,21-/m0/s1
InChIKeyFOSRMQYYEKDWJB-FPOVZHCZSA-N
MW433.96 g/mol
LogP5.14
Rot. Bonds5

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

propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (PubChem CID 68924800) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
PubChem CID68924800
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Namepropan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
SMILESCOc1cccc([C@@H]2S[C@@H](CC(=O)OC(C)C)C(=O)Nc3ccc(Cl)cc32)c1C
InChIInChI=1S/C22H24ClNO4S/c1-12(2)28-20(25)11-19-22(26)24-17-9-8-14(23)10-16(17)21(29-19)15-6-5-7-18(27-4)13(15)3/h5-10,12,19,21H,11H2,1-4H3,(H,24,26)/t19-,21-/m0/s1
InChIKeyFOSRMQYYEKDWJB-FPOVZHCZSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151
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
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
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-(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
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68920014

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The IUPAC name of 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) is propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is COc1cccc([C@@H]2S[C@@H](CC(=O)OC(C)C)C(=O)Nc3ccc(Cl)cc32)c1C.
What is the InChIKey of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The InChIKey is FOSRMQYYEKDWJB-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H24ClNO4S/c1-12(2)28-20(25)11-19-22(26)24-17-9-8-14(23)10-16(17)21(29-19)15-6-5-7-18(27-4)13(15)3/h5-10,12,19,21H,11H2,1-4H3,(H,24,26)/t19-,21-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate has a molecular weight of 433.96 g/mol, XLogP of 5.14, 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-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is sourced from PubChem (CID 68924800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).