(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate

C18H17NO6S — CID 7883044

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)OCCCC(=O)c1cccs1
InChIInChI=1S/C18H17NO6S/c20-13(16-4-2-8-26-16)3-1-7-23-17(21)10-19-18(22)12-5-6-14-15(9-12)25-11-24-14/h2,4-6,8-9H,1,3,7,10-11H2,(H,19,22)
InChIKeyBRLXIJYZLSYOPX-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.41
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate

(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883044) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883044
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)OCCCC(=O)c1cccs1
InChIInChI=1S/C18H17NO6S/c20-13(16-4-2-8-26-16)3-1-7-23-17(21)10-19-18(22)12-5-6-14-15(9-12)25-11-24-14/h2,4-6,8-9H,1,3,7,10-11H2,(H,19,22)
InChIKeyBRLXIJYZLSYOPX-UHFFFAOYSA-N
XLogP2.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
CID 62031244
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843773
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71803346
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883130
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6072763
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883044) is (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(CNC(=O)c1ccc2c(c1)OCO2)OCCCC(=O)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is BRLXIJYZLSYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c20-13(16-4-2-8-26-16)3-1-7-23-17(21)10-19-18(22)12-5-6-14-15(9-12)25-11-24-14/h2,4-6,8-9H,1,3,7,10-11H2,(H,19,22).
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate?
(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 375.40 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).