ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

C22H28N2O3S2 — CID 2959784

IUPACethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1CC(C(C)C)OC2
InChIInChI=1S/C22H28N2O3S2/c1-4-26-21(25)19-16-12-17(14(2)3)27-13-18(16)29-20(19)24-22(28)23-11-10-15-8-6-5-7-9-15/h5-9,14,17H,4,10-13H2,1-3H3,(H2,23,24,28)
InChIKeyIDSHCXZAECMYSX-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.55
Rot. Bonds7

About ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 2959784) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID2959784
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Nameethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1CC(C(C)C)OC2
InChIInChI=1S/C22H28N2O3S2/c1-4-26-21(25)19-16-12-17(14(2)3)27-13-18(16)29-20(19)24-22(28)23-11-10-15-8-6-5-7-9-15/h5-9,14,17H,4,10-13H2,1-3H3,(H2,23,24,28)
InChIKeyIDSHCXZAECMYSX-UHFFFAOYSA-N
XLogP4.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.55
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-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 2959784) is ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1CC(C(C)C)OC2.
What is the InChIKey of ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is IDSHCXZAECMYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-4-26-21(25)19-16-12-17(14(2)3)27-13-18(16)29-20(19)24-22(28)23-11-10-15-8-6-5-7-9-15/h5-9,14,17H,4,10-13H2,1-3H3,(H2,23,24,28).
What are the key properties of ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 432.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 2959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).