methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate

C12H15NO2S — CID 103242950

IUPACmethyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc2c(s1)CCC2
InChIInChI=1S/C12H15NO2S/c1-15-12(14)5-6-13-8-10-7-9-3-2-4-11(9)16-10/h5-7,13H,2-4,8H2,1H3/b6-5+
InChIKeyJBXKSGCWOUHMOB-AATRIKPKSA-N
MW237.32 g/mol
LogP2.01
Rot. Bonds4

About methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate

methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate (PubChem CID 103242950) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate
PubChem CID103242950
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc2c(s1)CCC2
InChIInChI=1S/C12H15NO2S/c1-15-12(14)5-6-13-8-10-7-9-3-2-4-11(9)16-10/h5-7,13H,2-4,8H2,1H3/b6-5+
InChIKeyJBXKSGCWOUHMOB-AATRIKPKSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-N-(1-methoxypropan-2-yl)acetamide
CID 61487887
2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
CID 61265462
4-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutanamide
CID 103155467
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-N-(2-methoxyethyl)acetamide
CID 54956112
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)propanamide
CID 61208365
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutan-2-amine
CID 115717106
1-(azepan-1-yl)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)propan-1-one
CID 61207981
3-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 64892170
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 61206877
3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
CID 62728528
tert-butyl 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)azetidine-1-carboxylate
CID 63303317
4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103242944

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate (CID 103242950) is methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate is COC(=O)/C=C/NCc1cc2c(s1)CCC2.
What is the InChIKey of methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate?
The InChIKey is JBXKSGCWOUHMOB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-12(14)5-6-13-8-10-7-9-3-2-4-11(9)16-10/h5-7,13H,2-4,8H2,1H3/b6-5+.
What are the key properties of methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate?
methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate has a molecular weight of 237.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 103242950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).