methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate

C21H22N2O4S2 — CID 3700944

IUPACmethyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3SCCC(=O)N3CCSCc3ccco3)c[nH]c2c1
InChIInChI=1S/C21H22N2O4S2/c1-26-21(25)14-4-5-16-17(12-22-18(16)11-14)20-23(19(24)6-9-29-20)7-10-28-13-15-3-2-8-27-15/h2-5,8,11-12,20,22H,6-7,9-10,13H2,1H3
InChIKeyVSZKVGLACATZJQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.45
Rot. Bonds7

About methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate

methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate (PubChem CID 3700944) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
PubChem CID3700944
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Namemethyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3SCCC(=O)N3CCSCc3ccco3)c[nH]c2c1
InChIInChI=1S/C21H22N2O4S2/c1-26-21(25)14-4-5-16-17(12-22-18(16)11-14)20-23(19(24)6-9-29-20)7-10-28-13-15-3-2-8-27-15/h2-5,8,11-12,20,22H,6-7,9-10,13H2,1H3
InChIKeyVSZKVGLACATZJQ-UHFFFAOYSA-N
XLogP4.45
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
CID 3869284
methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
CID 3780470
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
CID 3717202
methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700962
2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one
CID 3537745
2-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3545454
2-(2-ethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3861067
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(3-methylthiophen-2-yl)-1,3-thiazolidin-4-one
CID 3875125
2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
CID 3264099
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
CID 82796512
2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3702133
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate (CID 3700944) is methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3SCCC(=O)N3CCSCc3ccco3)c[nH]c2c1.
What is the InChIKey of methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
The InChIKey is VSZKVGLACATZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-26-21(25)14-4-5-16-17(12-22-18(16)11-14)20-23(19(24)6-9-29-20)7-10-28-13-15-3-2-8-27-15/h2-5,8,11-12,20,22H,6-7,9-10,13H2,1H3.
What are the key properties of methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 3700944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).