(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C18H12Cl2FNO3S — CID 42000511

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1c(F)cccc1Cl
InChIInChI=1S/C18H12Cl2FNO3S/c19-12-5-3-6-13(21)11(12)9-25-15(23)8-22-18(24)17-16(20)10-4-1-2-7-14(10)26-17/h1-7H,8-9H2,(H,22,24)
InChIKeyLPHNPGNBVXPHNO-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.82
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 42000511) has the molecular formula C18H12Cl2FNO3S and a molecular weight of 412.27 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID42000511
Molecular FormulaC18H12Cl2FNO3S
Molecular Weight412.27 g/mol
Exact Mass410.99
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1c(F)cccc1Cl
InChIInChI=1S/C18H12Cl2FNO3S/c19-12-5-3-6-13(21)11(12)9-25-15(23)8-22-18(24)17-16(20)10-4-1-2-7-14(10)26-17/h1-7H,8-9H2,(H,22,24)
InChIKeyLPHNPGNBVXPHNO-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2-benzamidoacetate
CID 954138
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
(2-chloro-6-fluorophenyl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788560
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 31419420
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16571062
3-chloro-N-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 8643446
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 42000511) is (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is LPHNPGNBVXPHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FNO3S/c19-12-5-3-6-13(21)11(12)9-25-15(23)8-22-18(24)17-16(20)10-4-1-2-7-14(10)26-17/h1-7H,8-9H2,(H,22,24).
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 412.27 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 42000511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).