(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C28H35FN2O6S2 — CID 146268918

IUPAC(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCC1(CC)CN(c2ccc(NC(=O)C(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C28H35FN2O6S2/c1-7-28(8-2)16-31(19-11-9-18(10-12-19)30-26(34)27(3,4)5)21-13-23(38-6)22(37-15-20(29)25(32)33)14-24(21)39(35,36)17-28/h9-15H,7-8,16-17H2,1-6H3,(H,30,34)(H,32,33)/b20-15-
InChIKeyMLPXOVKAIYNTFM-HKWRFOASSA-N
MW578.73 g/mol
LogP6.40
Rot. Bonds8

About (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268918) has the molecular formula C28H35FN2O6S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268918
Molecular FormulaC28H35FN2O6S2
Molecular Weight578.73 g/mol
Exact Mass578.19
IUPAC Name(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCC1(CC)CN(c2ccc(NC(=O)C(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C28H35FN2O6S2/c1-7-28(8-2)16-31(19-11-9-18(10-12-19)30-26(34)27(3,4)5)21-13-23(38-6)22(37-15-20(29)25(32)33)14-24(21)39(35,36)17-28/h9-15H,7-8,16-17H2,1-6H3,(H,30,34)(H,32,33)/b20-15-
InChIKeyMLPXOVKAIYNTFM-HKWRFOASSA-N
XLogP6.40
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 56.40
H-Bond Donors ≤ 52
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 (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268918) is (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCC1(CC)CN(c2ccc(NC(=O)C(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is MLPXOVKAIYNTFM-HKWRFOASSA-N. The full InChI is InChI=1S/C28H35FN2O6S2/c1-7-28(8-2)16-31(19-11-9-18(10-12-19)30-26(34)27(3,4)5)21-13-23(38-6)22(37-15-20(29)25(32)33)14-24(21)39(35,36)17-28/h9-15H,7-8,16-17H2,1-6H3,(H,30,34)(H,32,33)/b20-15-.
What are the key properties of (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 578.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-[4-(2,2-dimethylpropanoylamino)phenyl]-3,3-diethyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).