3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C19H16Cl2FNO3S — CID 55890853

IUPAC3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2sc3cc(F)ccc3c2Cl)cc1OC
InChIInChI=1S/C19H16Cl2FNO3S/c1-3-26-17-13(20)6-10(7-14(17)25-2)9-23-19(24)18-16(21)12-5-4-11(22)8-15(12)27-18/h4-8H,3,9H2,1-2H3,(H,23,24)
InChIKeyDCPKOZMYVPHGSW-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.68
Rot. Bonds6

About 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 55890853) has the molecular formula C19H16Cl2FNO3S and a molecular weight of 428.31 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID55890853
Molecular FormulaC19H16Cl2FNO3S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2sc3cc(F)ccc3c2Cl)cc1OC
InChIInChI=1S/C19H16Cl2FNO3S/c1-3-26-17-13(20)6-10(7-14(17)25-2)9-23-19(24)18-16(21)12-5-4-11(22)8-15(12)27-18/h4-8H,3,9H2,1-2H3,(H,23,24)
InChIKeyDCPKOZMYVPHGSW-UHFFFAOYSA-N
XLogP5.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55892387
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
3-chloro-N-[(3,5-difluorophenyl)methyl]-4-ethoxy-5-methoxybenzamide
CID 37392157
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 55890853) is 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide is CCOc1c(Cl)cc(CNC(=O)c2sc3cc(F)ccc3c2Cl)cc1OC.
What is the InChIKey of 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is DCPKOZMYVPHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO3S/c1-3-26-17-13(20)6-10(7-14(17)25-2)9-23-19(24)18-16(21)12-5-4-11(22)8-15(12)27-18/h4-8H,3,9H2,1-2H3,(H,23,24).
What are the key properties of 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 428.31 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55890853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).