dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C22H25NO6S — CID 2790671

IUPACdimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C22H25NO6S/c1-13-6-4-7-14(12-13)29-11-5-8-17(24)23-20-19(22(26)28-3)18-15(21(25)27-2)9-10-16(18)30-20/h4,6-7,12,15H,5,8-11H2,1-3H3,(H,23,24)
InChIKeyFMMULICEBVUPKK-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.84
Rot. Bonds8

About dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2790671) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2790671
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namedimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C22H25NO6S/c1-13-6-4-7-14(12-13)29-11-5-8-17(24)23-20-19(22(26)28-3)18-15(21(25)27-2)9-10-16(18)30-20/h4,6-7,12,15H,5,8-11H2,1-3H3,(H,23,24)
InChIKeyFMMULICEBVUPKK-UHFFFAOYSA-N
XLogP3.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2790671) is dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is FMMULICEBVUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-13-6-4-7-14(12-13)29-11-5-8-17(24)23-20-19(22(26)28-3)18-15(21(25)27-2)9-10-16(18)30-20/h4,6-7,12,15H,5,8-11H2,1-3H3,(H,23,24).
What are the key properties of dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2790671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).