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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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).