(4-amino-4-oxobutyl) thiophene-3-carboxylate

C9H11NO3S — CID 71974804

IUPAC(4-amino-4-oxobutyl) thiophene-3-carboxylate
SMILESNC(=O)CCCOC(=O)c1ccsc1
InChIInChI=1S/C9H11NO3S/c10-8(11)2-1-4-13-9(12)7-3-5-14-6-7/h3,5-6H,1-2,4H2,(H2,10,11)
InChIKeyVOUNGEUJECSELU-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.17
Rot. Bonds5

About (4-amino-4-oxobutyl) thiophene-3-carboxylate

(4-amino-4-oxobutyl) thiophene-3-carboxylate (PubChem CID 71974804) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) thiophene-3-carboxylate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) thiophene-3-carboxylate
PubChem CID71974804
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(4-amino-4-oxobutyl) thiophene-3-carboxylate
SMILESNC(=O)CCCOC(=O)c1ccsc1
InChIInChI=1S/C9H11NO3S/c10-8(11)2-1-4-13-9(12)7-3-5-14-6-7/h3,5-6H,1-2,4H2,(H2,10,11)
InChIKeyVOUNGEUJECSELU-UHFFFAOYSA-N
XLogP1.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.17
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

2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
2-benzamidoethyl thiophene-3-carboxylate
CID 71987556
5-thiophen-3-ylpentanamide
CID 11171370
[amino(thiophen-3-yl)methylidene]azanium
CID 6932604
(2-ethenylphenyl)methyl thiophene-3-carboxylate
CID 172538879
(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
CID 91648478
3-butoxy-1-thiophen-3-ylpropan-1-one
CID 115001826
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
2-[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethyl thiophene-3-carboxylate
CID 23635307
N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 55566722

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) thiophene-3-carboxylate?
The IUPAC name of (4-amino-4-oxobutyl) thiophene-3-carboxylate (CID 71974804) is (4-amino-4-oxobutyl) thiophene-3-carboxylate.
What is the SMILES notation for (4-amino-4-oxobutyl) thiophene-3-carboxylate?
The canonical SMILES for (4-amino-4-oxobutyl) thiophene-3-carboxylate is NC(=O)CCCOC(=O)c1ccsc1.
What is the InChIKey of (4-amino-4-oxobutyl) thiophene-3-carboxylate?
The InChIKey is VOUNGEUJECSELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-8(11)2-1-4-13-9(12)7-3-5-14-6-7/h3,5-6H,1-2,4H2,(H2,10,11).
What are the key properties of (4-amino-4-oxobutyl) thiophene-3-carboxylate?
(4-amino-4-oxobutyl) thiophene-3-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) thiophene-3-carboxylate is sourced from PubChem (CID 71974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).