N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide

C13H12ClF2NOS — CID 107490860

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCCl)CC(F)F
InChIInChI=1S/C13H12ClF2NOS/c14-5-6-17(7-12(15)16)13(18)10-8-19-11-4-2-1-3-9(10)11/h1-4,8,12H,5-7H2
InChIKeyRMXXYWBBGNNEAX-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.85
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide (PubChem CID 107490860) has the molecular formula C13H12ClF2NOS and a molecular weight of 303.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
PubChem CID107490860
Molecular FormulaC13H12ClF2NOS
Molecular Weight303.76 g/mol
Exact Mass303.03
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCCl)CC(F)F
InChIInChI=1S/C13H12ClF2NOS/c14-5-6-17(7-12(15)16)13(18)10-8-19-11-4-2-1-3-9(10)11/h1-4,8,12H,5-7H2
InChIKeyRMXXYWBBGNNEAX-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 63390906
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827586
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
3-bromo-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-fluorobenzamide
CID 114020515
N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-3-carboxamide
CID 113340648
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944
N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 55013217
N-(2-hydroxy-3-methoxypropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 55012559
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
N-(2-chloroethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
CID 107491243
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,5-dimethylfuran-3-carboxamide
CID 107491208

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide (CID 107490860) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide?
The InChIKey is RMXXYWBBGNNEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NOS/c14-5-6-17(7-12(15)16)13(18)10-8-19-11-4-2-1-3-9(10)11/h1-4,8,12H,5-7H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide has a molecular weight of 303.76 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 107490860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).