3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol

C15H17NO2S — CID 61320351

IUPAC3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNCc2cc3c(s2)CCC3)c1O
InChIInChI=1S/C15H17NO2S/c17-13-5-1-4-11(15(13)18)8-16-9-12-7-10-3-2-6-14(10)19-12/h1,4-5,7,16-18H,2-3,6,8-9H2
InChIKeyFCUNNVTUVWPUGF-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.94
Rot. Bonds4

About 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol

3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol (PubChem CID 61320351) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol
PubChem CID61320351
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNCc2cc3c(s2)CCC3)c1O
InChIInChI=1S/C15H17NO2S/c17-13-5-1-4-11(15(13)18)8-16-9-12-7-10-3-2-6-14(10)19-12/h1,4-5,7,16-18H,2-3,6,8-9H2
InChIKeyFCUNNVTUVWPUGF-UHFFFAOYSA-N
XLogP2.94
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82893996
3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile
CID 61206641
N-[(2-chloro-6-fluorophenyl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 61207961
1-(4-cyclopropylphenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
CID 79969750
4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103242944
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-[(3-methylfuran-2-yl)methyl]methanamine
CID 113243110
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 61208540
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
1-(2-chlorophenyl)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)ethanol
CID 61207419
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-phenylprop-2-en-1-amine
CID 76940271
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-phenylpropanamide
CID 78984677

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol (CID 61320351) is 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol is Oc1cccc(CNCc2cc3c(s2)CCC3)c1O.
What is the InChIKey of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol?
The InChIKey is FCUNNVTUVWPUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-13-5-1-4-11(15(13)18)8-16-9-12-7-10-3-2-6-14(10)19-12/h1,4-5,7,16-18H,2-3,6,8-9H2.
What are the key properties of 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol?
3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol has a molecular weight of 275.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61320351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).