(Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

About (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 169162148) has the molecular formula C23H32F2N2O5S2 and a molecular weight of 518.65 g/mol. Its IUPAC name is (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name	(Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID	169162148
Molecular Formula	C23H32F2N2O5S2
Molecular Weight	518.65 g/mol
Exact Mass	518.17
IUPAC Name	(Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILES	CCCCC1CN(C2CCC(F)CC2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
InChI	InChI=1S/C23H32F2N2O5S2/c1-4-5-6-17-13-27(16-9-7-15(24)8-10-16)19-11-21(33-3)20(32-14-18(25)23(28)29)12-22(19)34(30,31)26(17)2/h11-12,14-17H,4-10,13H2,1-3H3,(H,28,29)/b18-14-
InChIKey	BKNCPAUIQLRGSP-JXAWBTAJSA-N
XLogP	4.96
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 169162148) is (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1CN(C2CCC(F)CC2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C.

What is the InChIKey of (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is BKNCPAUIQLRGSP-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H32F2N2O5S2/c1-4-5-6-17-13-27(16-9-7-15(24)8-10-16)19-11-21(33-3)20(32-14-18(25)23(28)29)12-22(19)34(30,31)26(17)2/h11-12,14-17H,4-10,13H2,1-3H3,(H,28,29)/b18-14-.

What are the key properties of (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

(Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 518.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[3-butyl-5-(4-fluorocyclohexyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 169162148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).