propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H31NO3S — CID 3368502

IUPACpropyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCCC)CCCC2
InChIInChI=1S/C20H31NO3S/c1-3-5-6-7-8-13-17(22)21-19-18(20(23)24-14-4-2)15-11-9-10-12-16(15)25-19/h3-14H2,1-2H3,(H,21,22)
InChIKeyPALNPWGSALOCFC-UHFFFAOYSA-N
MW365.54 g/mol
LogP5.49
Rot. Bonds10

About propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3368502) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3368502
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Namepropyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCCC)CCCC2
InChIInChI=1S/C20H31NO3S/c1-3-5-6-7-8-13-17(22)21-19-18(20(23)24-14-4-2)15-11-9-10-12-16(15)25-19/h3-14H2,1-2H3,(H,21,22)
InChIKeyPALNPWGSALOCFC-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.49
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

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
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
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5140367
propyl 2-(dodecanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4653509
2-(hexanoylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68743533
propyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4146940
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515

Frequently Asked Questions

What is the IUPAC name of propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3368502) is propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCCC(=O)Nc1sc2c(c1C(=O)OCCC)CCCC2.
What is the InChIKey of propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PALNPWGSALOCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-3-5-6-7-8-13-17(22)21-19-18(20(23)24-14-4-2)15-11-9-10-12-16(15)25-19/h3-14H2,1-2H3,(H,21,22).
What are the key properties of propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 365.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3368502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).