[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C16H17Cl2NO4S — CID 2647431

IUPAC[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl
InChIInChI=1S/C16H17Cl2NO4S/c1-3-4-7-19-11(20)8-23-16(21)15-12(17)9-5-6-10(22-2)13(18)14(9)24-15/h5-6H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyBEKVDAMNJUVCPP-UHFFFAOYSA-N
MW390.29 g/mol
LogP4.29
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 2647431) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID2647431
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC Name[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl
InChIInChI=1S/C16H17Cl2NO4S/c1-3-4-7-19-11(20)8-23-16(21)15-12(17)9-5-6-10(22-2)13(18)14(9)24-15/h5-6H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyBEKVDAMNJUVCPP-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2422069
(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
[2-(butylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738375
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4986147
3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1246927
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4047598
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2378697
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8952490
(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 804179

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 2647431) is [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is CCCCNC(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is BEKVDAMNJUVCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-3-4-7-19-11(20)8-23-16(21)15-12(17)9-5-6-10(22-2)13(18)14(9)24-15/h5-6H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 390.29 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).