N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide

C23H28N2O3S — CID 5046956

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)15-7-8-16-17(13-24)22(29-20(16)12-15)25-21(26)11-14-6-9-18(27-4)19(10-14)28-5/h6,9-10,15H,7-8,11-12H2,1-5H3,(H,25,26)
InChIKeyVRSGINXPSLBTAS-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.97
Rot. Bonds5

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 5046956) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID5046956
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)15-7-8-16-17(13-24)22(29-20(16)12-15)25-21(26)11-14-6-9-18(27-4)19(10-14)28-5/h6,9-10,15H,7-8,11-12H2,1-5H3,(H,25,26)
InChIKeyVRSGINXPSLBTAS-UHFFFAOYSA-N
XLogP4.97
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 4252397
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7775758
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
2-(4-chlorophenyl)-N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 7027660
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide
CID 4867850
[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7696494
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 71894408
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124541895
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide (CID 5046956) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1OC.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is VRSGINXPSLBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-23(2,3)15-7-8-16-17(13-24)22(29-20(16)12-15)25-21(26)11-14-6-9-18(27-4)19(10-14)28-5/h6,9-10,15H,7-8,11-12H2,1-5H3,(H,25,26).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 5046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).