3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C28H38FNO6S2 — CID 146268803

IUPAC3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C28H38FNO6S2/c1-5-7-13-28(14-8-6-2)18-30(20-9-11-21(35-3)12-10-20)23-15-25(37-4)24(36-17-22(29)27(31)32)16-26(23)38(33,34)19-28/h9-12,15-17,33-34H,5-8,13-14,18-19H2,1-4H3,(H,31,32)
InChIKeyXWESGVRIAIHHTM-UHFFFAOYSA-N
MW567.75 g/mol
LogP8.32
Rot. Bonds12

About 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268803) has the molecular formula C28H38FNO6S2 and a molecular weight of 567.75 g/mol. Its IUPAC name is 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268803
Molecular FormulaC28H38FNO6S2
Molecular Weight567.75 g/mol
Exact Mass567.21
IUPAC Name3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C28H38FNO6S2/c1-5-7-13-28(14-8-6-2)18-30(20-9-11-21(35-3)12-10-20)23-15-25(37-4)24(36-17-22(29)27(31)32)16-26(23)38(33,34)19-28/h9-12,15-17,33-34H,5-8,13-14,18-19H2,1-4H3,(H,31,32)
InChIKeyXWESGVRIAIHHTM-UHFFFAOYSA-N
XLogP8.32
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid 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 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268803) is 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is XWESGVRIAIHHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO6S2/c1-5-7-13-28(14-8-6-2)18-30(20-9-11-21(35-3)12-10-20)23-15-25(37-4)24(36-17-22(29)27(31)32)16-26(23)38(33,34)19-28/h9-12,15-17,33-34H,5-8,13-14,18-19H2,1-4H3,(H,31,32).
What are the key properties of 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 567.75 g/mol, XLogP of 8.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dibutyl-1,1-dihydroxy-5-(4-methoxyphenyl)-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).