4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

C28H23ClF3N5O6S — CID 24810289

IUPAC4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1OCc1csc2c(C(=O)NCCO)cnc(N)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22ClN5O4S.C2HF3O2/c1-14-2-3-16(26-32-31-25(36-26)15-4-6-18(27)7-5-15)10-20(14)35-12-17-13-37-22-19(24(34)29-8-9-33)11-30-23(28)21(17)22;3-2(4,5)1(6)7/h2-7,10-11,13,33H,8-9,12H2,1H3,(H2,28,30)(H,29,34);(H,6,7)
InChIKeyUMVWDFSFXHRLQE-UHFFFAOYSA-N
MW650.04 g/mol
LogP5.49
Rot. Bonds8

About 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid

4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24810289) has the molecular formula C28H23ClF3N5O6S and a molecular weight of 650.04 g/mol. Its IUPAC name is 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID24810289
Molecular FormulaC28H23ClF3N5O6S
Molecular Weight650.04 g/mol
Exact Mass649.10
IUPAC Name4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1OCc1csc2c(C(=O)NCCO)cnc(N)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22ClN5O4S.C2HF3O2/c1-14-2-3-16(26-32-31-25(36-26)15-4-6-18(27)7-5-15)10-20(14)35-12-17-13-37-22-19(24(34)29-8-9-33)11-30-23(28)21(17)22;3-2(4,5)1(6)7/h2-7,10-11,13,33H,8-9,12H2,1H3,(H2,28,30)(H,29,34);(H,6,7)
InChIKeyUMVWDFSFXHRLQE-UHFFFAOYSA-N
XLogP5.49
TPSA173.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.04
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
CID 24810288
4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
CID 68618754
[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 68621315
4-amino-3-[[3-[(3,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide
CID 58832989
4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
CID 126695670
4-amino-N-(2-hydroxyethyl)-3-[[3-(pyridine-2-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxamide
CID 58832880
ethyl [3-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] carbonate
CID 68570069
ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 86617503
[4-amino-3-[[3-[(2,3-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662805
[4-amino-3-[[3-[(4-chlorophenyl)sulfonylamino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662747
ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 87518037
[4-amino-3-[[3-(cyclopropylcarbamoyl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
CID 126662733

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 24810289) is 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1OCc1csc2c(C(=O)NCCO)cnc(N)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMVWDFSFXHRLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4S.C2HF3O2/c1-14-2-3-16(26-32-31-25(36-26)15-4-6-18(27)7-5-15)10-20(14)35-12-17-13-37-22-19(24(34)29-8-9-33)11-30-23(28)21(17)22;3-2(4,5)1(6)7/h2-7,10-11,13,33H,8-9,12H2,1H3,(H2,28,30)(H,29,34);(H,6,7).
What are the key properties of 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid?
4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 650.04 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24810289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).