N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide

C13H14Cl3N3OS — CID 3607339

IUPACN-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
SMILESCCC(=O)NC(Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N3OS/c1-2-10(20)18-12(13(14,15)16)19-11-8(6-17)7-4-3-5-9(7)21-11/h12,19H,2-5H2,1H3,(H,18,20)
InChIKeyGHETYDIMCRQHPL-UHFFFAOYSA-N
MW366.70 g/mol
LogP3.74
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide

N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide (PubChem CID 3607339) has the molecular formula C13H14Cl3N3OS and a molecular weight of 366.70 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
PubChem CID3607339
Molecular FormulaC13H14Cl3N3OS
Molecular Weight366.70 g/mol
Exact Mass364.99
IUPAC NameN-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
SMILESCCC(=O)NC(Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N3OS/c1-2-10(20)18-12(13(14,15)16)19-11-8(6-17)7-4-3-5-9(7)21-11/h12,19H,2-5H2,1H3,(H,18,20)
InChIKeyGHETYDIMCRQHPL-UHFFFAOYSA-N
XLogP3.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
CID 7032437
methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3101964
N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
CID 26723402
N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]acetamide
CID 2830533
ethyl 2-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40629077
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 115426629
methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098568
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide (CID 3607339) is N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide is CCC(=O)NC(Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide?
The InChIKey is GHETYDIMCRQHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3OS/c1-2-10(20)18-12(13(14,15)16)19-11-8(6-17)7-4-3-5-9(7)21-11/h12,19H,2-5H2,1H3,(H,18,20).
What are the key properties of N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide?
N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide has a molecular weight of 366.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide is sourced from PubChem (CID 3607339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).