ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H20N2O3S2 — CID 4153160

IUPACethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)C=Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C20H20N2O3S2/c1-2-25-19(24)17-14-9-6-10-15(14)27-18(17)22-20(26)21-16(23)12-11-13-7-4-3-5-8-13/h3-5,7-8,11-12H,2,6,9-10H2,1H3,(H2,21,22,23,26)
InChIKeyYKLNYVLPHJIKAJ-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4153160) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4153160
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Nameethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)C=Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C20H20N2O3S2/c1-2-25-19(24)17-14-9-6-10-15(14)27-18(17)22-20(26)21-16(23)12-11-13-7-4-3-5-8-13/h3-5,7-8,11-12H,2,6,9-10H2,1H3,(H2,21,22,23,26)
InChIKeyYKLNYVLPHJIKAJ-UHFFFAOYSA-N
XLogP3.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4508704
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6121994
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4505182
ethyl (6S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1102074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4153160) is ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)C=Cc2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YKLNYVLPHJIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-2-25-19(24)17-14-9-6-10-15(14)27-18(17)22-20(26)21-16(23)12-11-13-7-4-3-5-8-13/h3-5,7-8,11-12H,2,6,9-10H2,1H3,(H2,21,22,23,26).
What are the key properties of ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4153160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).