2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide

C24H21ClFN3O2S — CID 146279856

IUPAC2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
SMILESCOc1ccc(Cl)c(CC(=O)Nc2sc3c(c2C#N)CN(Cc2cccc(F)c2)CC3)c1
InChIInChI=1S/C24H21ClFN3O2S/c1-31-18-5-6-21(25)16(10-18)11-23(30)28-24-19(12-27)20-14-29(8-7-22(20)32-24)13-15-3-2-4-17(26)9-15/h2-6,9-10H,7-8,11,13-14H2,1H3,(H,28,30)
InChIKeyQUEIGLSQBVYVAJ-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.16
Rot. Bonds6

About 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide

2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide (PubChem CID 146279856) has the molecular formula C24H21ClFN3O2S and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
PubChem CID146279856
Molecular FormulaC24H21ClFN3O2S
Molecular Weight469.97 g/mol
Exact Mass469.10
IUPAC Name2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
SMILESCOc1ccc(Cl)c(CC(=O)Nc2sc3c(c2C#N)CN(Cc2cccc(F)c2)CC3)c1
InChIInChI=1S/C24H21ClFN3O2S/c1-31-18-5-6-21(25)16(10-18)11-23(30)28-24-19(12-27)20-14-29(8-7-22(20)32-24)13-15-3-2-4-17(26)9-15/h2-6,9-10H,7-8,11,13-14H2,1H3,(H,28,30)
InChIKeyQUEIGLSQBVYVAJ-UHFFFAOYSA-N
XLogP5.16
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(3-cyano-4-methylsulfanylphenyl)acetamide
CID 167297861
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
CID 146864182
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991266
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
CID 167297891
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 30715421
N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide
CID 167297886
N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 167297884
4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate
CID 167297795
methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
CID 156754498
1-(2-cyclobutylideneethyl)-2-nitrosobenzene;5-[(3-fluorophenyl)methyl]-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methanamine
CID 153377667
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide (CID 146279856) is 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide is COc1ccc(Cl)c(CC(=O)Nc2sc3c(c2C#N)CN(Cc2cccc(F)c2)CC3)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide?
The InChIKey is QUEIGLSQBVYVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S/c1-31-18-5-6-21(25)16(10-18)11-23(30)28-24-19(12-27)20-14-29(8-7-22(20)32-24)13-15-3-2-4-17(26)9-15/h2-6,9-10H,7-8,11,13-14H2,1H3,(H,28,30).
What are the key properties of 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide?
2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide has a molecular weight of 469.97 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 146279856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).