2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate

C21H19ClF2N2O4S — CID 158615522

IUPAC2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)CCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1F
InChIInChI=1S/C21H19ClF2N2O4S/c1-26(2)6-7-29-21(28)19-12(17-13(22)4-3-5-16(17)31-19)10-30-18-14(23)8-11(20(25)27)9-15(18)24/h3-5,8-9H,6-7,10H2,1-2H3,(H2,25,27)
InChIKeyHXIMSWWBCFUCGR-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.23
Rot. Bonds8

About 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate

2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 158615522) has the molecular formula C21H19ClF2N2O4S and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID158615522
Molecular FormulaC21H19ClF2N2O4S
Molecular Weight468.91 g/mol
Exact Mass468.07
IUPAC Name2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)CCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1F
InChIInChI=1S/C21H19ClF2N2O4S/c1-26(2)6-7-29-21(28)19-12(17-13(22)4-3-5-16(17)31-19)10-30-18-14(23)8-11(20(25)27)9-15(18)24/h3-5,8-9H,6-7,10H2,1-2H3,(H2,25,27)
InChIKeyHXIMSWWBCFUCGR-UHFFFAOYSA-N
XLogP4.23
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate (CID 158615522) is 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate is CN(C)CCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is HXIMSWWBCFUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O4S/c1-26(2)6-7-29-21(28)19-12(17-13(22)4-3-5-16(17)31-19)10-30-18-14(23)8-11(20(25)27)9-15(18)24/h3-5,8-9H,6-7,10H2,1-2H3,(H2,25,27).
What are the key properties of 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 468.91 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 158615522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).