methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate

C14H12Cl3NO3S — CID 112794771

IUPACmethyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C14H12Cl3NO3S/c1-21-10(19)3-2-4-18-14(20)13-12(17)11-8(16)5-7(15)6-9(11)22-13/h5-6H,2-4H2,1H3,(H,18,20)
InChIKeyMBFNAUOLKWNAFP-UHFFFAOYSA-N
MW380.68 g/mol
LogP4.54
Rot. Bonds5

About methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate

methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate (PubChem CID 112794771) has the molecular formula C14H12Cl3NO3S and a molecular weight of 380.68 g/mol. Its IUPAC name is methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
PubChem CID112794771
Molecular FormulaC14H12Cl3NO3S
Molecular Weight380.68 g/mol
Exact Mass378.96
IUPAC Namemethyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C14H12Cl3NO3S/c1-21-10(19)3-2-4-18-14(20)13-12(17)11-8(16)5-7(15)6-9(11)22-13/h5-6H,2-4H2,1H3,(H,18,20)
InChIKeyMBFNAUOLKWNAFP-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.68
LogP ≤ 54.54
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

ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
CID 56558671
3,4,6-trichloro-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 47100241
N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 60515515
3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 2222533
ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 132590861
3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 39854884
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
3,4,6-trichloro-N-(2-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 120600139
3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 51228907
N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 55669936
N-(2-amino-1-cyclopropylethyl)-3,4,6-trichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119614762
methyl 4-benzamidobutanoate
CID 13197711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate (CID 112794771) is methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate?
The InChIKey is MBFNAUOLKWNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO3S/c1-21-10(19)3-2-4-18-14(20)13-12(17)11-8(16)5-7(15)6-9(11)22-13/h5-6H,2-4H2,1H3,(H,18,20).
What are the key properties of methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate?
methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate has a molecular weight of 380.68 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 112794771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).