methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate

C21H28N2O4S — CID 26467634

IUPACmethyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C21H28N2O4S/c1-27-19(25)16-4-5-18(28-16)23-17(24)3-2-6-22-20(26)21-10-13-7-14(11-21)9-15(8-13)12-21/h4-5,13-15H,2-3,6-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyPSVYWIKLEKUOQY-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.59
Rot. Bonds7

About methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate

methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate (PubChem CID 26467634) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate
PubChem CID26467634
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Namemethyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C21H28N2O4S/c1-27-19(25)16-4-5-18(28-16)23-17(24)3-2-6-22-20(26)21-10-13-7-14(11-21)9-15(8-13)12-21/h4-5,13-15H,2-3,6-12H2,1H3,(H,22,26)(H,23,24)
InChIKeyPSVYWIKLEKUOQY-UHFFFAOYSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate (CID 26467634) is methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate?
The InChIKey is PSVYWIKLEKUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-27-19(25)16-4-5-18(28-16)23-17(24)3-2-6-22-20(26)21-10-13-7-14(11-21)9-15(8-13)12-21/h4-5,13-15H,2-3,6-12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate?
methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(adamantane-1-carbonylamino)butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 26467634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).