methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate

C16H22N2O2S — CID 141367760

IUPACmethyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCC2N1CCN(C)CC1
InChIInChI=1S/C16H22N2O2S/c1-17-6-8-18(9-7-17)14-5-10-21-15-11-12(16(19)20-2)3-4-13(14)15/h3-4,11,14H,5-10H2,1-2H3
InChIKeyGUMCXBGMPODFEU-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.26
Rot. Bonds2

About methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate

methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 141367760) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID141367760
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCCC2N1CCN(C)CC1
InChIInChI=1S/C16H22N2O2S/c1-17-6-8-18(9-7-17)14-5-10-21-15-11-12(16(19)20-2)3-4-13(14)15/h3-4,11,14H,5-10H2,1-2H3
InChIKeyGUMCXBGMPODFEU-UHFFFAOYSA-N
XLogP2.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 83985741
(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
CID 59089463
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824497
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate (CID 141367760) is methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1ccc2c(c1)SCCC2N1CCN(C)CC1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is GUMCXBGMPODFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-17-6-8-18(9-7-17)14-5-10-21-15-11-12(16(19)20-2)3-4-13(14)15/h3-4,11,14H,5-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate?
methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 141367760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).