N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C12H16ClNO2S — CID 114298734

IUPACN-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCOCC(Cl)CNC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C12H16ClNO2S/c1-16-7-9(13)6-14-12(15)11-5-8-3-2-4-10(8)17-11/h5,9H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyMLPABLCIXGEFHR-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.22
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 114298734) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID114298734
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC NameN-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCOCC(Cl)CNC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C12H16ClNO2S/c1-16-7-9(13)6-14-12(15)11-5-8-3-2-4-10(8)17-11/h5,9H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyMLPABLCIXGEFHR-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120832251
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 103153128
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476
N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106154965
N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 38805142

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 114298734) is N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is COCC(Cl)CNC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is MLPABLCIXGEFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-16-7-9(13)6-14-12(15)11-5-8-3-2-4-10(8)17-11/h5,9H,2-4,6-7H2,1H3,(H,14,15).
What are the key properties of N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 273.79 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 114298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).