ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C26H26N2O5S2 — CID 4954588

IUPACethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)sc2c1CCC2
InChIInChI=1S/C26H26N2O5S2/c1-2-31-25(30)22-19-12-8-14-21(19)35-24(22)28-26(34)27-23(29)18-11-6-7-13-20(18)33-16-15-32-17-9-4-3-5-10-17/h3-7,9-11,13H,2,8,12,14-16H2,1H3,(H2,27,28,29,34)
InChIKeyAPRDEUDHNFDCRF-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.00
Rot. Bonds9

About ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4954588) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4954588
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Nameethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)sc2c1CCC2
InChIInChI=1S/C26H26N2O5S2/c1-2-31-25(30)22-19-12-8-14-21(19)35-24(22)28-26(34)27-23(29)18-11-6-7-13-20(18)33-16-15-32-17-9-4-3-5-10-17/h3-7,9-11,13H,2,8,12,14-16H2,1H3,(H2,27,28,29,34)
InChIKeyAPRDEUDHNFDCRF-UHFFFAOYSA-N
XLogP5.00
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17355932
methyl 2-[[2-(2-phenoxyethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954303
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627
methyl 2-[[2-(2-ethoxyethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17122703
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
methyl 2-(4-phenoxybutanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19188402
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153160
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4954588) is ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is APRDEUDHNFDCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-2-31-25(30)22-19-12-8-14-21(19)35-24(22)28-26(34)27-23(29)18-11-6-7-13-20(18)33-16-15-32-17-9-4-3-5-10-17/h3-7,9-11,13H,2,8,12,14-16H2,1H3,(H2,27,28,29,34).
What are the key properties of ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4954588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).