2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

C20H21ClFN3OS — CID 2699445

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN3OS/c1-25(11-15-16(21)7-5-8-17(15)22)12-19(26)24-20-14(10-23)13-6-3-2-4-9-18(13)27-20/h5,7-8H,2-4,6,9,11-12H2,1H3,(H,24,26)
InChIKeyJRJPOALJIXYCCF-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.75
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 2699445) has the molecular formula C20H21ClFN3OS and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
PubChem CID2699445
Molecular FormulaC20H21ClFN3OS
Molecular Weight405.93 g/mol
Exact Mass405.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN3OS/c1-25(11-15-16(21)7-5-8-17(15)22)12-19(26)24-20-14(10-23)13-6-3-2-4-9-18(13)27-20/h5,7-8H,2-4,6,9,11-12H2,1H3,(H,24,26)
InChIKeyJRJPOALJIXYCCF-UHFFFAOYSA-N
XLogP4.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433943
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetamide
CID 22196535
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336320
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl-methylamino]acetamide
CID 9045567
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
CID 9054098
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 2498643
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24506948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 2699445) is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The InChIKey is JRJPOALJIXYCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3OS/c1-25(11-15-16(21)7-5-8-17(15)22)12-19(26)24-20-14(10-23)13-6-3-2-4-9-18(13)27-20/h5,7-8H,2-4,6,9,11-12H2,1H3,(H,24,26).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide has a molecular weight of 405.93 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 2699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).