N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide

C24H25N3O2S — CID 9054098

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
SMILESCOc1ccc2cc(CN(C)CC(=O)Nc3sc4c(c3C#N)CCCC4)ccc2c1
InChIInChI=1S/C24H25N3O2S/c1-27(14-16-7-8-18-12-19(29-2)10-9-17(18)11-16)15-23(28)26-24-21(13-25)20-5-3-4-6-22(20)30-24/h7-12H,3-6,14-15H2,1-2H3,(H,26,28)
InChIKeyNMSYFUZEDMYYKJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.73
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide (PubChem CID 9054098) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
PubChem CID9054098
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
SMILESCOc1ccc2cc(CN(C)CC(=O)Nc3sc4c(c3C#N)CCCC4)ccc2c1
InChIInChI=1S/C24H25N3O2S/c1-27(14-16-7-8-18-12-19(29-2)10-9-17(18)11-16)15-23(28)26-24-21(13-25)20-5-3-4-6-22(20)30-24/h7-12H,3-6,14-15H2,1-2H3,(H,26,28)
InChIKeyNMSYFUZEDMYYKJ-UHFFFAOYSA-N
XLogP4.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8799132
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433943
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17427393
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 27082810
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
CID 16555024
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045567
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9103649
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9053961

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide (CID 9054098) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide is COc1ccc2cc(CN(C)CC(=O)Nc3sc4c(c3C#N)CCCC4)ccc2c1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide?
The InChIKey is NMSYFUZEDMYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-27(14-16-7-8-18-12-19(29-2)10-9-17(18)11-16)15-23(28)26-24-21(13-25)20-5-3-4-6-22(20)30-24/h7-12H,3-6,14-15H2,1-2H3,(H,26,28).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 9054098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).