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

C25H25ClN2O5S2 — CID 68915810

IUPACmethyl 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
SMILESCOC(=O)CCc1cnc(C[C@@H]2S[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3NC2=O)s1
InChIInChI=1S/C25H25ClN2O5S2/c1-31-19-6-4-5-16(23(19)33-3)24-17-11-14(26)7-9-18(17)28-25(30)20(35-24)12-21-27-13-15(34-21)8-10-22(29)32-2/h4-7,9,11,13,20,24H,8,10,12H2,1-3H3,(H,28,30)/t20-,24-/m0/s1
InChIKeyRWVXUYGXUPKLMQ-RDPSFJRHSA-N
MW533.07 g/mol
LogP5.31
Rot. Bonds8

About 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

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 (PubChem CID 68915810) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID68915810
Molecular FormulaC25H25ClN2O5S2
Molecular Weight533.07 g/mol
Exact Mass532.09
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1cnc(C[C@@H]2S[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3NC2=O)s1
InChIInChI=1S/C25H25ClN2O5S2/c1-31-19-6-4-5-16(23(19)33-3)24-17-11-14(26)7-9-18(17)28-25(30)20(35-24)12-21-27-13-15(34-21)8-10-22(29)32-2/h4-7,9,11,13,20,24H,8,10,12H2,1-3H3,(H,28,30)/t20-,24-/m0/s1
InChIKeyRWVXUYGXUPKLMQ-RDPSFJRHSA-N
XLogP5.31
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68921269
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
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-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151
methyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68922491
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
methyl 3-[2-[[(2R,5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3-dien-1-yl)-2-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 143456074
3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
CID 59805684
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68919040
ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
CID 68916706
ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate
CID 68924316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1cnc(C[C@@H]2S[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3NC2=O)s1.
What is the InChIKey of 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?
The InChIKey is RWVXUYGXUPKLMQ-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c1-31-19-6-4-5-16(23(19)33-3)24-17-11-14(26)7-9-18(17)28-25(30)20(35-24)12-21-27-13-15(34-21)8-10-22(29)32-2/h4-7,9,11,13,20,24H,8,10,12H2,1-3H3,(H,28,30)/t20-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.07 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68915810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).