ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C22H32N2O2S2 — CID 19651514

IUPACethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C2CC3CCC2C3)sc2c1CCCCC2
InChIInChI=1S/C22H32N2O2S2/c1-3-26-21(25)19-16-7-5-4-6-8-18(16)28-20(19)24-22(27)23-13(2)17-12-14-9-10-15(17)11-14/h13-15,17H,3-12H2,1-2H3,(H2,23,24,27)
InChIKeyGTLTUNWKEJQUQK-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.30
Rot. Bonds5

About ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19651514) has the molecular formula C22H32N2O2S2 and a molecular weight of 420.64 g/mol. Its IUPAC name is ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19651514
Molecular FormulaC22H32N2O2S2
Molecular Weight420.64 g/mol
Exact Mass420.19
IUPAC Nameethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C2CC3CCC2C3)sc2c1CCCCC2
InChIInChI=1S/C22H32N2O2S2/c1-3-26-21(25)19-16-7-5-4-6-8-18(16)28-20(19)24-22(27)23-13(2)17-12-14-9-10-15(17)11-14/h13-15,17H,3-12H2,1-2H3,(H2,23,24,27)
InChIKeyGTLTUNWKEJQUQK-UHFFFAOYSA-N
XLogP5.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19675126
ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676249
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19651514) is ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(C)C2CC3CCC2C3)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is GTLTUNWKEJQUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S2/c1-3-26-21(25)19-16-7-5-4-6-8-18(16)28-20(19)24-22(27)23-13(2)17-12-14-9-10-15(17)11-14/h13-15,17H,3-12H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 420.64 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19651514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).