methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H30N2O4S2 — CID 19188733

IUPACmethyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1CCC2
InChIInChI=1S/C24H30N2O4S2/c1-24(2,3)15-10-12-16(13-11-15)30-14-6-9-19(27)25-23(31)26-21-20(22(28)29-4)17-7-5-8-18(17)32-21/h10-13H,5-9,14H2,1-4H3,(H2,25,26,27,31)
InChIKeyMRFPUXKFJBNJOI-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.99
Rot. Bonds7

About methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19188733) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19188733
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Namemethyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1CCC2
InChIInChI=1S/C24H30N2O4S2/c1-24(2,3)15-10-12-16(13-11-15)30-14-6-9-19(27)25-23(31)26-21-20(22(28)29-4)17-7-5-8-18(17)32-21/h10-13H,5-9,14H2,1-4H3,(H2,25,26,27,31)
InChIKeyMRFPUXKFJBNJOI-UHFFFAOYSA-N
XLogP4.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(4-phenoxybutanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19188402
methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5118263
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
methyl 2-[[(2-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4138198
methyl 2-[(hexanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508599
methyl 2-[(decanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508590
methyl 2-[4-(methylamino)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 61252877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19188733) is methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MRFPUXKFJBNJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-24(2,3)15-10-12-16(13-11-15)30-14-6-9-19(27)25-23(31)26-21-20(22(28)29-4)17-7-5-8-18(17)32-21/h10-13H,5-9,14H2,1-4H3,(H2,25,26,27,31).
What are the key properties of methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 474.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).