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

C27H36BrNO5S2 — CID 146268886

IUPAC(E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C27H36BrNO5S2/c1-4-6-13-27(14-7-5-2)18-29(21-10-8-20(28)9-11-21)22-16-24(35-3)23(34-15-12-26(30)31)17-25(22)36(32,33)19-27/h8-12,15-17,32-33H,4-7,13-14,18-19H2,1-3H3,(H,30,31)/b15-12+
InChIKeyLCFKMXXUTQMMIN-NTCAYCPXSA-N
MW598.63 g/mol
LogP8.78
Rot. Bonds11

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

(E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 146268886) has the molecular formula C27H36BrNO5S2 and a molecular weight of 598.63 g/mol. Its IUPAC name is (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
PubChem CID146268886
Molecular FormulaC27H36BrNO5S2
Molecular Weight598.63 g/mol
Exact Mass597.12
IUPAC Name(E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C27H36BrNO5S2/c1-4-6-13-27(14-7-5-2)18-29(21-10-8-20(28)9-11-21)22-16-24(35-3)23(34-15-12-26(30)31)17-25(22)36(32,33)19-27/h8-12,15-17,32-33H,4-7,13-14,18-19H2,1-3H3,(H,30,31)/b15-12+
InChIKeyLCFKMXXUTQMMIN-NTCAYCPXSA-N
XLogP8.78
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 146268886) is (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The InChIKey is LCFKMXXUTQMMIN-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H36BrNO5S2/c1-4-6-13-27(14-7-5-2)18-29(21-10-8-20(28)9-11-21)22-16-24(35-3)23(34-15-12-26(30)31)17-25(22)36(32,33)19-27/h8-12,15-17,32-33H,4-7,13-14,18-19H2,1-3H3,(H,30,31)/b15-12+.
What are the key properties of (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
(E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 598.63 g/mol, XLogP of 8.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[5-(4-bromophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 146268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).