3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide

C12H16ClNOS — CID 62728528

IUPAC3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
SMILESCC(CCl)C(=O)NCc1cc2c(s1)CCC2
InChIInChI=1S/C12H16ClNOS/c1-8(6-13)12(15)14-7-10-5-9-3-2-4-11(9)16-10/h5,8H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyZOYIXOPUJRPTSE-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.73
Rot. Bonds4

About 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide

3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide (PubChem CID 62728528) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
PubChem CID62728528
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
SMILESCC(CCl)C(=O)NCc1cc2c(s1)CCC2
InChIInChI=1S/C12H16ClNOS/c1-8(6-13)12(15)14-7-10-5-9-3-2-4-11(9)16-10/h5,8H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyZOYIXOPUJRPTSE-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-methylpentanamide
CID 61208957
2-(azetidin-3-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)propanamide
CID 116677059
2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
CID 61265462
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-phenylpropanamide
CID 78984677
N-cyclopentyl-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)propanamide
CID 61207988
4-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutanamide
CID 103155467
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methylpentan-2-amine
CID 61208159
4-amino-3,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)benzamide
CID 82812054
2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)benzamide
CID 61207570
2-[2-(aminomethyl)phenyl]-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)acetamide
CID 81312193
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)propanamide
CID 61208365
3-(2-aminophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)propanamide
CID 107272975

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide (CID 62728528) is 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide is CC(CCl)C(=O)NCc1cc2c(s1)CCC2.
What is the InChIKey of 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide?
The InChIKey is ZOYIXOPUJRPTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8(6-13)12(15)14-7-10-5-9-3-2-4-11(9)16-10/h5,8H,2-4,6-7H2,1H3,(H,14,15).
What are the key properties of 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide?
3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide has a molecular weight of 257.79 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide is sourced from PubChem (CID 62728528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).