6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one

C19H21NO3S — CID 6485178

IUPAC6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN(Cc3cccs3)C(C)C)c2c1
InChIInChI=1S/C19H21NO3S/c1-13(2)20(12-16-5-4-8-24-16)11-14-9-19(21)23-18-7-6-15(22-3)10-17(14)18/h4-10,13H,11-12H2,1-3H3
InChIKeyJGAKBRJDAPZQSO-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.27
Rot. Bonds6

About 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one

6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one (PubChem CID 6485178) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
PubChem CID6485178
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN(Cc3cccs3)C(C)C)c2c1
InChIInChI=1S/C19H21NO3S/c1-13(2)20(12-16-5-4-8-24-16)11-14-9-19(21)23-18-7-6-15(22-3)10-17(14)18/h4-10,13H,11-12H2,1-3H3
InChIKeyJGAKBRJDAPZQSO-UHFFFAOYSA-N
XLogP4.27
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The IUPAC name of 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one (CID 6485178) is 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The canonical SMILES for 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one is COc1ccc2oc(=O)cc(CN(Cc3cccs3)C(C)C)c2c1.
What is the InChIKey of 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
The InChIKey is JGAKBRJDAPZQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13(2)20(12-16-5-4-8-24-16)11-14-9-19(21)23-18-7-6-15(22-3)10-17(14)18/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one?
6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one has a molecular weight of 343.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 6485178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).