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

C23H37NO3S — CID 54789566

IUPACmethyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(25)24-22-21(23(26)27-2)18-15-14-16-19(18)28-22/h3-17H2,1-2H3,(H,24,25)
InChIKeyIKHKCEMCMVNXSC-UHFFFAOYSA-N
MW407.62 g/mol
LogP6.66
Rot. Bonds14

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

methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 54789566) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID54789566
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Namemethyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(25)24-22-21(23(26)27-2)18-15-14-16-19(18)28-22/h3-17H2,1-2H3,(H,24,25)
InChIKeyIKHKCEMCMVNXSC-UHFFFAOYSA-N
XLogP6.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
methyl 2-[(decanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508590
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973
methyl 2-[(hexanoylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508599
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
methyl 2-[4-(methylamino)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 61252877
methyl 2-[3-(ethylamino)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 62834800
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 54789566) is methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2.
What is the InChIKey of methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is IKHKCEMCMVNXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(25)24-22-21(23(26)27-2)18-15-14-16-19(18)28-22/h3-17H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 407.62 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 54789566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).