ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate

C29H33ClN4O5S — CID 122653217

IUPACethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccc(Cl)cc3S2(O)O)c1)c1ccc2c(c1)nnn2C
InChIInChI=1S/C29H33ClN4O5S/c1-5-38-29(35)15-24(21-8-10-26-25(13-21)31-32-33(26)4)20-7-6-18(2)22(12-20)17-34-16-19(3)39-27-11-9-23(30)14-28(27)40(34,36)37/h6-14,19,24,36-37H,5,15-17H2,1-4H3
InChIKeyOFJYYAFGQNSZNG-UHFFFAOYSA-N
MW585.13 g/mol
LogP6.32
Rot. Bonds7

About ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate

ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate (PubChem CID 122653217) has the molecular formula C29H33ClN4O5S and a molecular weight of 585.13 g/mol. Its IUPAC name is ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
PubChem CID122653217
Molecular FormulaC29H33ClN4O5S
Molecular Weight585.13 g/mol
Exact Mass584.19
IUPAC Nameethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccc(Cl)cc3S2(O)O)c1)c1ccc2c(c1)nnn2C
InChIInChI=1S/C29H33ClN4O5S/c1-5-38-29(35)15-24(21-8-10-26-25(13-21)31-32-33(26)4)20-7-6-18(2)22(12-20)17-34-16-19(3)39-27-11-9-23(30)14-28(27)40(34,36)37/h6-14,19,24,36-37H,5,15-17H2,1-4H3
InChIKeyOFJYYAFGQNSZNG-UHFFFAOYSA-N
XLogP6.32
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118170762
ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate
CID 122653444
3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 122653222
ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 167319788
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653353
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 170315845
ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 163792789
3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 122653183
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 118170302
ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
CID 162366697
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
CID 118170848
ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate
CID 118170059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate (CID 122653217) is ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccc(Cl)cc3S2(O)O)c1)c1ccc2c(c1)nnn2C.
What is the InChIKey of ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is OFJYYAFGQNSZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5S/c1-5-38-29(35)15-24(21-8-10-26-25(13-21)31-32-33(26)4)20-7-6-18(2)22(12-20)17-34-16-19(3)39-27-11-9-23(30)14-28(27)40(34,36)37/h6-14,19,24,36-37H,5,15-17H2,1-4H3.
What are the key properties of ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 585.13 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 122653217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).