ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C20H30N2O3S2 — CID 40636747

IUPACethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1C[C@](C)(CC)OC2
InChIInChI=1S/C20H30N2O3S2/c1-4-20(3)11-14-15(12-25-20)27-17(16(14)18(23)24-5-2)22-19(26)21-13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H2,21,22,26)/t20-/m0/s1
InChIKeyYKWRLARJBIHBJG-FQEVSTJZSA-N
MW410.61 g/mol
LogP4.79
Rot. Bonds5

About ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 40636747) has the molecular formula C20H30N2O3S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID40636747
Molecular FormulaC20H30N2O3S2
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC Nameethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1C[C@](C)(CC)OC2
InChIInChI=1S/C20H30N2O3S2/c1-4-20(3)11-14-15(12-25-20)27-17(16(14)18(23)24-5-2)22-19(26)21-13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H2,21,22,26)/t20-/m0/s1
InChIKeyYKWRLARJBIHBJG-FQEVSTJZSA-N
XLogP4.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51393856
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7312856
ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
CID 108782926
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19654264
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
CID 7358319

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 40636747) is ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1C[C@](C)(CC)OC2.
What is the InChIKey of ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is YKWRLARJBIHBJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N2O3S2/c1-4-20(3)11-14-15(12-25-20)27-17(16(14)18(23)24-5-2)22-19(26)21-13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H2,21,22,26)/t20-/m0/s1.
What are the key properties of ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 410.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 40636747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).