4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C18H17NO2S — CID 4799612

IUPAC4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CNCc2cccs2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C18H17NO2S/c20-18-9-14(10-19-11-15-5-2-6-22-15)16-7-12-3-1-4-13(12)8-17(16)21-18/h2,5-9,19H,1,3-4,10-11H2
InChIKeyLQSWWYLDDKJJTG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.63
Rot. Bonds4

About 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 4799612) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID4799612
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CNCc2cccs2)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C18H17NO2S/c20-18-9-14(10-19-11-15-5-2-6-22-15)16-7-12-3-1-4-13(12)8-17(16)21-18/h2,5-9,19H,1,3-4,10-11H2
InChIKeyLQSWWYLDDKJJTG-UHFFFAOYSA-N
XLogP3.63
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 4799612) is 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(CNCc2cccs2)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is LQSWWYLDDKJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c20-18-9-14(10-19-11-15-5-2-6-22-15)16-7-12-3-1-4-13(12)8-17(16)21-18/h2,5-9,19H,1,3-4,10-11H2.
What are the key properties of 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 311.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiophen-2-ylmethylamino)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 4799612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).