methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate

C12H16ClNO2S — CID 81252064

IUPACmethyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C12H16ClNO2S/c1-16-12(15)3-2-6-14-9-4-5-10-8(9)7-11(13)17-10/h7,9,14H,2-6H2,1H3
InChIKeyRVAMXKWDOFQGBQ-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate

methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate (PubChem CID 81252064) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate
PubChem CID81252064
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Namemethyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C12H16ClNO2S/c1-16-12(15)3-2-6-14-9-4-5-10-8(9)7-11(13)17-10/h7,9,14H,2-6H2,1H3
InChIKeyRVAMXKWDOFQGBQ-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-methylpropanamide
CID 81252804
2-chloro-N-(3-methylsulfanylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251743
2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 113287334
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 112552936
tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
CID 107242675
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-propan-2-ylacetamide
CID 81251948
N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 81251528
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 114536382
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115359159
2-chloro-N-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate (CID 81252064) is methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate is COC(=O)CCCNC1CCc2sc(Cl)cc21.
What is the InChIKey of methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate?
The InChIKey is RVAMXKWDOFQGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-16-12(15)3-2-6-14-9-4-5-10-8(9)7-11(13)17-10/h7,9,14H,2-6H2,1H3.
What are the key properties of methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate?
methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate has a molecular weight of 273.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate is sourced from PubChem (CID 81252064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).