7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one

C24H23NO4S — CID 9304335

IUPAC7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one
SMILESCOc1ccccc1CN(Cc1cccs1)Cc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C24H23NO4S/c1-16-21(26)10-9-20-18(12-23(27)29-24(16)20)14-25(15-19-7-5-11-30-19)13-17-6-3-4-8-22(17)28-2/h3-12,26H,13-15H2,1-2H3
InChIKeyYAYHSABZEKJXRQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.08
Rot. Bonds7

About 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one

7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one (PubChem CID 9304335) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one
PubChem CID9304335
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one
SMILESCOc1ccccc1CN(Cc1cccs1)Cc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C24H23NO4S/c1-16-21(26)10-9-20-18(12-23(27)29-24(16)20)14-25(15-19-7-5-11-30-19)13-17-6-3-4-8-22(17)28-2/h3-12,26H,13-15H2,1-2H3
InChIKeyYAYHSABZEKJXRQ-UHFFFAOYSA-N
XLogP5.08
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 112796417
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
N-[(2-methoxyphenyl)methyl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 129255543
2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 112795014
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
1-(2-methoxyphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 31480110
N-(3-acetamidophenyl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 78788084
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
1-(2-methoxyphenyl)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 78818364
2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]-N-prop-2-enylacetamide
CID 31480086
2-ethyl-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 112795027
2-[ethyl(thiophen-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 41375506

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one?
The IUPAC name of 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one (CID 9304335) is 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one is COc1ccccc1CN(Cc1cccs1)Cc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one?
The InChIKey is YAYHSABZEKJXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-16-21(26)10-9-20-18(12-23(27)29-24(16)20)14-25(15-19-7-5-11-30-19)13-17-6-3-4-8-22(17)28-2/h3-12,26H,13-15H2,1-2H3.
What are the key properties of 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one?
7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one has a molecular weight of 421.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one is sourced from PubChem (CID 9304335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).