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

C30H41FN2O5S2 — CID 146268778

IUPAC(Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NCCC)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C30H41FN2O5S2/c1-5-8-14-30(15-9-6-2)20-33(23-12-10-22(11-13-23)32-16-7-3)25-17-27(39-4)26(38-19-24(31)29(34)35)18-28(25)40(36,37)21-30/h10-13,17-19,32H,5-9,14-16,20-21H2,1-4H3,(H,34,35)/b24-19-
InChIKeyTXCBGUQYMSIMCR-CLCOLTQESA-N
MW592.80 g/mol
LogP7.80
Rot. Bonds14

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

(Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268778) has the molecular formula C30H41FN2O5S2 and a molecular weight of 592.80 g/mol. Its IUPAC name is (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268778
Molecular FormulaC30H41FN2O5S2
Molecular Weight592.80 g/mol
Exact Mass592.24
IUPAC Name(Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NCCC)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C30H41FN2O5S2/c1-5-8-14-30(15-9-6-2)20-33(23-12-10-22(11-13-23)32-16-7-3)25-17-27(39-4)26(38-19-24(31)29(34)35)18-28(25)40(36,37)21-30/h10-13,17-19,32H,5-9,14-16,20-21H2,1-4H3,(H,34,35)/b24-19-
InChIKeyTXCBGUQYMSIMCR-CLCOLTQESA-N
XLogP7.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 57.80
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'}

Analyze (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268778) is (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NCCC)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is TXCBGUQYMSIMCR-CLCOLTQESA-N. The full InChI is InChI=1S/C30H41FN2O5S2/c1-5-8-14-30(15-9-6-2)20-33(23-12-10-22(11-13-23)32-16-7-3)25-17-27(39-4)26(38-19-24(31)29(34)35)18-28(25)40(36,37)21-30/h10-13,17-19,32H,5-9,14-16,20-21H2,1-4H3,(H,34,35)/b24-19-.
What are the key properties of (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 592.80 g/mol, XLogP of 7.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(propylamino)phenyl]-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).