methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C15H22N2O2S — CID 83985741

IUPACmethyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C15H22N2O2S/c1-16-6-8-17(9-7-16)12-4-3-5-13-11(12)10-14(20-13)15(18)19-2/h10,12H,3-9H2,1-2H3
InChIKeyWCYNNAJDPOSNPS-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.16
Rot. Bonds2

About methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 83985741) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID83985741
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C15H22N2O2S/c1-16-6-8-17(9-7-16)12-4-3-5-13-11(12)10-14(20-13)15(18)19-2/h10,12H,3-9H2,1-2H3
InChIKeyWCYNNAJDPOSNPS-UHFFFAOYSA-N
XLogP2.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.16
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)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 83985741) is methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CCCC2N1CCN(C)CC1.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is WCYNNAJDPOSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-16-6-8-17(9-7-16)12-4-3-5-13-11(12)10-14(20-13)15(18)19-2/h10,12H,3-9H2,1-2H3.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 2.16, 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)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 83985741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).