3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide

C21H18Cl2FNO2S — CID 19120180

IUPAC3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1F)CC1CCCO1
InChIInChI=1S/C21H18Cl2FNO2S/c22-14-7-8-16-18(10-14)28-20(19(16)23)21(26)25(12-15-5-3-9-27-15)11-13-4-1-2-6-17(13)24/h1-2,4,6-8,10,15H,3,5,9,11-12H2
InChIKeySHQBCAHXJONLSO-UHFFFAOYSA-N
MW438.35 g/mol
LogP6.17
Rot. Bonds5

About 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 19120180) has the molecular formula C21H18Cl2FNO2S and a molecular weight of 438.35 g/mol. Its IUPAC name is 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID19120180
Molecular FormulaC21H18Cl2FNO2S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1F)CC1CCCO1
InChIInChI=1S/C21H18Cl2FNO2S/c22-14-7-8-16-18(10-14)28-20(19(16)23)21(26)25(12-15-5-3-9-27-15)11-13-4-1-2-6-17(13)24/h1-2,4,6-8,10,15H,3,5,9,11-12H2
InChIKeySHQBCAHXJONLSO-UHFFFAOYSA-N
XLogP6.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
2-(2,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120019
2-bromo-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120010
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
5-chloro-2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967862
6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19120202
N-[(2-fluorophenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3221325
N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 19120015
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
2-(4-bromophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120014
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 19120180) is 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(Cl)ccc2c1Cl)N(Cc1ccccc1F)CC1CCCO1.
What is the InChIKey of 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SHQBCAHXJONLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO2S/c22-14-7-8-16-18(10-14)28-20(19(16)23)21(26)25(12-15-5-3-9-27-15)11-13-4-1-2-6-17(13)24/h1-2,4,6-8,10,15H,3,5,9,11-12H2.
What are the key properties of 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 438.35 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19120180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).