(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C25H31FN2O3S2 — CID 146272172

IUPAC(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2SN1C
InChIInChI=1S/C25H31FN2O3S2/c1-5-7-13-25(6-2)17-28(18-11-9-8-10-12-18)20-14-23(32-4)21(15-22(20)33-27(25)3)31-16-19(26)24(29)30/h8-12,14-16H,5-7,13,17H2,1-4H3,(H,29,30)/b19-16-
InChIKeyGODMWBXKDKMACC-MNDPQUGUSA-N
MW490.67 g/mol
LogP7.11
Rot. Bonds9

About (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146272172) has the molecular formula C25H31FN2O3S2 and a molecular weight of 490.67 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID146272172
Molecular FormulaC25H31FN2O3S2
Molecular Weight490.67 g/mol
Exact Mass490.18
IUPAC Name(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2SN1C
InChIInChI=1S/C25H31FN2O3S2/c1-5-7-13-25(6-2)17-28(18-11-9-8-10-12-18)20-14-23(32-4)21(15-22(20)33-27(25)3)31-16-19(26)24(29)30/h8-12,14-16H,5-7,13,17H2,1-4H3,(H,29,30)/b19-16-
InChIKeyGODMWBXKDKMACC-MNDPQUGUSA-N
XLogP7.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.11
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146272172) is (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2SN1C.
What is the InChIKey of (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is GODMWBXKDKMACC-MNDPQUGUSA-N. The full InChI is InChI=1S/C25H31FN2O3S2/c1-5-7-13-25(6-2)17-28(18-11-9-8-10-12-18)20-14-23(32-4)21(15-22(20)33-27(25)3)31-16-19(26)24(29)30/h8-12,14-16H,5-7,13,17H2,1-4H3,(H,29,30)/b19-16-.
What are the key properties of (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 490.67 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146272172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).