N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide

C22H27N3O3S — CID 1149340

IUPACN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC
InChIInChI=1S/C22H27N3O3S/c1-21(2)11-14-15(12-23)20(29-19(14)22(3,4)25-21)24-18(26)10-13-7-8-16(27-5)17(9-13)28-6/h7-9,25H,10-11H2,1-6H3,(H,24,26)
InChIKeyWCJVQFQKEJNDSY-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.98
Rot. Bonds5

About N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide

N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1149340) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID1149340
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC
InChIInChI=1S/C22H27N3O3S/c1-21(2)11-14-15(12-23)20(29-19(14)22(3,4)25-21)24-18(26)10-13-7-8-16(27-5)17(9-13)28-6/h7-9,25H,10-11H2,1-6H3,(H,24,26)
InChIKeyWCJVQFQKEJNDSY-UHFFFAOYSA-N
XLogP3.98
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide (CID 1149340) is N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC.
What is the InChIKey of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is WCJVQFQKEJNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-21(2)11-14-15(12-23)20(29-19(14)22(3,4)25-21)24-18(26)10-13-7-8-16(27-5)17(9-13)28-6/h7-9,25H,10-11H2,1-6H3,(H,24,26).
What are the key properties of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1149340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).