ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate

C16H26N2O3S2 — CID 145287442

IUPACethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate
SMILESCC.COC(=O)c1sccc1SN1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C14H20N2O3S2.C2H6/c1-10(2)13(17)15-5-7-16(8-6-15)21-11-4-9-20-12(11)14(18)19-3;1-2/h4,9-10H,5-8H2,1-3H3;1-2H3
InChIKeyAGVQPFMFDXBQPH-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.37
Rot. Bonds4

About ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate

ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate (PubChem CID 145287442) has the molecular formula C16H26N2O3S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate
PubChem CID145287442
Molecular FormulaC16H26N2O3S2
Molecular Weight358.53 g/mol
Exact Mass358.14
IUPAC Nameethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate
SMILESCC.COC(=O)c1sccc1SN1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C14H20N2O3S2.C2H6/c1-10(2)13(17)15-5-7-16(8-6-15)21-11-4-9-20-12(11)14(18)19-3;1-2/h4,9-10H,5-8H2,1-3H3;1-2H3
InChIKeyAGVQPFMFDXBQPH-UHFFFAOYSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate?
The IUPAC name of ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate (CID 145287442) is ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate is CC.COC(=O)c1sccc1SN1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate?
The InChIKey is AGVQPFMFDXBQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2.C2H6/c1-10(2)13(17)15-5-7-16(8-6-15)21-11-4-9-20-12(11)14(18)19-3;1-2/h4,9-10H,5-8H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate?
ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate has a molecular weight of 358.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-(2-methylpropanoyl)piperazin-1-yl]sulfanylthiophene-2-carboxylate is sourced from PubChem (CID 145287442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).