ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate

C29H39FN4O4S — CID 122653229

IUPACethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Cc3ccc(F)cc3S2(O)O)c1
InChIInChI=1S/C29H39FN4O4S/c1-5-33-19-27(31-32-33)12-10-23(15-29(35)38-6-2)22-8-7-21(4)25(14-22)18-34-17-20(3)13-24-9-11-26(30)16-28(24)39(34,36)37/h7-9,11,14,16,19-20,23,36-37H,5-6,10,12-13,15,17-18H2,1-4H3
InChIKeyYGCISCGLMMNGMP-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.13
Rot. Bonds10

About ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate

ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate (PubChem CID 122653229) has the molecular formula C29H39FN4O4S and a molecular weight of 558.72 g/mol. Its IUPAC name is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate
PubChem CID122653229
Molecular FormulaC29H39FN4O4S
Molecular Weight558.72 g/mol
Exact Mass558.27
IUPAC Nameethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Cc3ccc(F)cc3S2(O)O)c1
InChIInChI=1S/C29H39FN4O4S/c1-5-33-19-27(31-32-33)12-10-23(15-29(35)38-6-2)22-8-7-21(4)25(14-22)18-34-17-20(3)13-24-9-11-26(30)16-28(24)39(34,36)37/h7-9,11,14,16,19-20,23,36-37H,5-6,10,12-13,15,17-18H2,1-4H3
InChIKeyYGCISCGLMMNGMP-UHFFFAOYSA-N
XLogP6.13
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?
The IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate (CID 122653229) is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate.
What is the SMILES notation for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?
The canonical SMILES for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Cc3ccc(F)cc3S2(O)O)c1.
What is the InChIKey of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?
The InChIKey is YGCISCGLMMNGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O4S/c1-5-33-19-27(31-32-33)12-10-23(15-29(35)38-6-2)22-8-7-21(4)25(14-22)18-34-17-20(3)13-24-9-11-26(30)16-28(24)39(34,36)37/h7-9,11,14,16,19-20,23,36-37H,5-6,10,12-13,15,17-18H2,1-4H3.
What are the key properties of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate?
ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate has a molecular weight of 558.72 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoate is sourced from PubChem (CID 122653229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).