N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide

C22H27N3O2S — CID 26426470

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
SMILESCc1cccc(OCCN(C)CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIInChI=1S/C22H27N3O2S/c1-16-6-5-7-17(14-16)27-13-12-25(2)11-10-21(26)24-22-19(15-23)18-8-3-4-9-20(18)28-22/h5-7,14H,3-4,8-13H2,1-2H3,(H,24,26)
InChIKeyKVKLECQJAUTBBC-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.15
Rot. Bonds8

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide (PubChem CID 26426470) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
PubChem CID26426470
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
SMILESCc1cccc(OCCN(C)CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIInChI=1S/C22H27N3O2S/c1-16-6-5-7-17(14-16)27-13-12-25(2)11-10-21(26)24-22-19(15-23)18-8-3-4-9-20(18)28-22/h5-7,14H,3-4,8-13H2,1-2H3,(H,24,26)
InChIKeyKVKLECQJAUTBBC-UHFFFAOYSA-N
XLogP4.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.15
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)-3-[methyl(2-phenoxyethyl)amino]propanamide
CID 8797523
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4-fluorophenoxy)ethyl-methylamino]propanamide
CID 24507598
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 24595057
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
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)-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30136040
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
CID 24589152
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanamide
CID 78899203

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide (CID 26426470) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide is Cc1cccc(OCCN(C)CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide?
The InChIKey is KVKLECQJAUTBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16-6-5-7-17(14-16)27-13-12-25(2)11-10-21(26)24-22-19(15-23)18-8-3-4-9-20(18)28-22/h5-7,14H,3-4,8-13H2,1-2H3,(H,24,26).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide has a molecular weight of 397.54 g/mol, XLogP of 4.15, 8 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)-3-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide is sourced from PubChem (CID 26426470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).