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

C30H41FN2O6S2 — CID 146268781

IUPAC3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)CC)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C30H41FN2O6S2/c1-5-8-14-30(15-9-6-2)19-33(22-12-10-21(11-13-22)32-28(34)7-3)24-16-26(40-4)25(39-18-23(31)29(35)36)17-27(24)41(37,38)20-30/h10-13,16-18,37-38H,5-9,14-15,19-20H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyBGTZRQIOGAXEJD-UHFFFAOYSA-N
MW608.80 g/mol
LogP8.66
Rot. Bonds13

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

3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268781) has the molecular formula C30H41FN2O6S2 and a molecular weight of 608.80 g/mol. Its IUPAC name is 3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268781
Molecular FormulaC30H41FN2O6S2
Molecular Weight608.80 g/mol
Exact Mass608.24
IUPAC Name3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)CC)cc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C30H41FN2O6S2/c1-5-8-14-30(15-9-6-2)19-33(22-12-10-21(11-13-22)32-28(34)7-3)24-16-26(40-4)25(39-18-23(31)29(35)36)17-27(24)41(37,38)20-30/h10-13,16-18,37-38H,5-9,14-15,19-20H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyBGTZRQIOGAXEJD-UHFFFAOYSA-N
XLogP8.66
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 58.66
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-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-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268781) is 3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-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-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-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-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NC(=O)CC)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-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is BGTZRQIOGAXEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O6S2/c1-5-8-14-30(15-9-6-2)19-33(22-12-10-21(11-13-22)32-28(34)7-3)24-16-26(40-4)25(39-18-23(31)29(35)36)17-27(24)41(37,38)20-30/h10-13,16-18,37-38H,5-9,14-15,19-20H2,1-4H3,(H,32,34)(H,35,36).
What are the key properties of 3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 608.80 g/mol, XLogP of 8.66, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propanoylamino)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).