tert-butyl 2-amino-5-decylthiophene-3-carboxylate

C19H33NO2S — CID 21030833

IUPACtert-butyl 2-amino-5-decylthiophene-3-carboxylate
SMILESCCCCCCCCCCc1cc(C(=O)OC(C)(C)C)c(N)s1
InChIInChI=1S/C19H33NO2S/c1-5-6-7-8-9-10-11-12-13-15-14-16(17(20)23-15)18(21)22-19(2,3)4/h14H,5-13,20H2,1-4H3
InChIKeyIBFBNIAHQPZKJS-UHFFFAOYSA-N
MW339.55 g/mol
LogP5.97
Rot. Bonds10

About tert-butyl 2-amino-5-decylthiophene-3-carboxylate

tert-butyl 2-amino-5-decylthiophene-3-carboxylate (PubChem CID 21030833) has the molecular formula C19H33NO2S and a molecular weight of 339.55 g/mol. Its IUPAC name is tert-butyl 2-amino-5-decylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-decylthiophene-3-carboxylate
PubChem CID21030833
Molecular FormulaC19H33NO2S
Molecular Weight339.55 g/mol
Exact Mass339.22
IUPAC Nametert-butyl 2-amino-5-decylthiophene-3-carboxylate
SMILESCCCCCCCCCCc1cc(C(=O)OC(C)(C)C)c(N)s1
InChIInChI=1S/C19H33NO2S/c1-5-6-7-8-9-10-11-12-13-15-14-16(17(20)23-15)18(21)22-19(2,3)4/h14H,5-13,20H2,1-4H3
InChIKeyIBFBNIAHQPZKJS-UHFFFAOYSA-N
XLogP5.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.55
LogP ≤ 55.97
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-amino-5-octylthiophene-3-carboxylate
CID 72704993
tert-butyl 2-amino-5-(3-phenylpropyl)thiophene-3-carboxylate
CID 21030874
2-amino-5-hexyl-N-propan-2-ylthiophene-3-carboxamide
CID 43367229
(2-amino-5-hexylthiophen-3-yl)-piperidin-1-ylmethanone
CID 43367352
(2-amino-5-hexylthiophen-3-yl)-morpholin-4-ylmethanone
CID 43367367
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
CID 72705372
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate
CID 69461936
tert-butyl 5-amino-2-butylbenzoate
CID 174706198
2-amino-5-propylthiophene-3-carbohydrazide
CID 42583185
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403
2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
CID 22053892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-decylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-5-decylthiophene-3-carboxylate (CID 21030833) is tert-butyl 2-amino-5-decylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-5-decylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-5-decylthiophene-3-carboxylate is CCCCCCCCCCc1cc(C(=O)OC(C)(C)C)c(N)s1.
What is the InChIKey of tert-butyl 2-amino-5-decylthiophene-3-carboxylate?
The InChIKey is IBFBNIAHQPZKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2S/c1-5-6-7-8-9-10-11-12-13-15-14-16(17(20)23-15)18(21)22-19(2,3)4/h14H,5-13,20H2,1-4H3.
What are the key properties of tert-butyl 2-amino-5-decylthiophene-3-carboxylate?
tert-butyl 2-amino-5-decylthiophene-3-carboxylate has a molecular weight of 339.55 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-decylthiophene-3-carboxylate is sourced from PubChem (CID 21030833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).