4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide

C26H26ClN5O4S — CID 126695670

IUPAC4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
SMILESCNC(=O)c1cnc(N)c2c(COc3cc(NC(=O)c4ccc(NCCO)c(Cl)c4)ccc3C)csc12
InChIInChI=1S/C26H26ClN5O4S/c1-14-3-5-17(32-25(34)15-4-6-20(19(27)9-15)30-7-8-33)10-21(14)36-12-16-13-37-23-18(26(35)29-2)11-31-24(28)22(16)23/h3-6,9-11,13,30,33H,7-8,12H2,1-2H3,(H2,28,31)(H,29,35)(H,32,34)
InChIKeyGGYHAYHKHMHUDY-UHFFFAOYSA-N
MW540.05 g/mol
LogP4.44
Rot. Bonds9

About 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide

4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide (PubChem CID 126695670) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
PubChem CID126695670
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC Name4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
SMILESCNC(=O)c1cnc(N)c2c(COc3cc(NC(=O)c4ccc(NCCO)c(Cl)c4)ccc3C)csc12
InChIInChI=1S/C26H26ClN5O4S/c1-14-3-5-17(32-25(34)15-4-6-20(19(27)9-15)30-7-8-33)10-21(14)36-12-16-13-37-23-18(26(35)29-2)11-31-24(28)22(16)23/h3-6,9-11,13,30,33H,7-8,12H2,1-2H3,(H2,28,31)(H,29,35)(H,32,34)
InChIKeyGGYHAYHKHMHUDY-UHFFFAOYSA-N
XLogP4.44
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide
CID 157127430
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
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-[[3-[(3-chlorophenyl)carbamoyl]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] ethyl carbonate
CID 126662764
6-amino-5-chloro-N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 166213173
N-(3-amino-4-methylphenyl)-3,4-dichlorobenzamide
CID 24695862
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
3-chloro-N-[4-(2-hydroxyethoxy)phenyl]-4-methylbenzamide
CID 111116205
N-[3-[(2,5-dichlorophenyl)methoxy]-4-(methylsulfonylmethylamino)phenyl]naphthalene-2-carboxamide
CID 67282333
3-chloro-4-(2-hydroxyethylamino)benzamide
CID 141166266
6-amino-5-chloro-N-(4-fluoro-3-methylphenyl)pyridine-3-carboxamide
CID 62811763
6-amino-5-chloro-N-(4-methylphenyl)pyridine-3-carboxamide
CID 62154043

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide (CID 126695670) is 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide is CNC(=O)c1cnc(N)c2c(COc3cc(NC(=O)c4ccc(NCCO)c(Cl)c4)ccc3C)csc12.
What is the InChIKey of 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is GGYHAYHKHMHUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c1-14-3-5-17(32-25(34)15-4-6-20(19(27)9-15)30-7-8-33)10-21(14)36-12-16-13-37-23-18(26(35)29-2)11-31-24(28)22(16)23/h3-6,9-11,13,30,33H,7-8,12H2,1-2H3,(H2,28,31)(H,29,35)(H,32,34).
What are the key properties of 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide?
4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 540.05 g/mol, XLogP of 4.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[5-[[3-chloro-4-(2-hydroxyethylamino)benzoyl]amino]-2-methylphenoxy]methyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 126695670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).