ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C27H31N3O2S2 — CID 2954269

IUPACethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C27H31N3O2S2/c1-3-32-26(31)24-23(21-12-8-5-9-13-21)19(2)34-25(24)29-27(33)28-22-14-16-30(17-15-22)18-20-10-6-4-7-11-20/h4-13,22H,3,14-18H2,1-2H3,(H2,28,29,33)
InChIKeyXTETUPUWAPAZBM-UHFFFAOYSA-N
MW493.70 g/mol
LogP5.85
Rot. Bonds7

About ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 2954269) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID2954269
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Nameethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C27H31N3O2S2/c1-3-32-26(31)24-23(21-12-8-5-9-13-21)19(2)34-25(24)29-27(33)28-22-14-16-30(17-15-22)18-20-10-6-4-7-11-20/h4-13,22H,3,14-18H2,1-2H3,(H2,28,29,33)
InChIKeyXTETUPUWAPAZBM-UHFFFAOYSA-N
XLogP5.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 2954269) is ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is XTETUPUWAPAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-3-32-26(31)24-23(21-12-8-5-9-13-21)19(2)34-25(24)29-27(33)28-22-14-16-30(17-15-22)18-20-10-6-4-7-11-20/h4-13,22H,3,14-18H2,1-2H3,(H2,28,29,33).
What are the key properties of ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 493.70 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2954269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).