2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C21H34N2O2S — CID 3568140

IUPAC2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIInChI=1S/C21H34N2O2S/c1-2-3-4-5-6-7-8-12-15-18(24)23-21-19(20(22)25)16-13-10-9-11-14-17(16)26-21/h2-15H2,1H3,(H2,22,25)(H,23,24)
InChIKeyGIMJDBDAMREFMF-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.59
Rot. Bonds11

About 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3568140) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3568140
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIInChI=1S/C21H34N2O2S/c1-2-3-4-5-6-7-8-12-15-18(24)23-21-19(20(22)25)16-13-10-9-11-14-17(16)26-21/h2-15H2,1H3,(H2,22,25)(H,23,24)
InChIKeyGIMJDBDAMREFMF-UHFFFAOYSA-N
XLogP5.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
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
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
2-(hexanoylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68743533
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643

Frequently Asked Questions

What is the IUPAC name of 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3568140) is 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCCCC2.
What is the InChIKey of 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is GIMJDBDAMREFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-2-3-4-5-6-7-8-12-15-18(24)23-21-19(20(22)25)16-13-10-9-11-14-17(16)26-21/h2-15H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 378.58 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3568140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).