[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate

C22H17NO5S — CID 135265435

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)c1cccs1
InChIInChI=1S/C22H17NO5S/c1-23(16-13-21(24)27-17-7-4-3-6-15(16)17)14-9-10-18(26-2)19(12-14)28-22(25)20-8-5-11-29-20/h3-13H,1-2H3
InChIKeyLALRFCHTTPVPCO-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.85
Rot. Bonds5

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate (PubChem CID 135265435) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate
PubChem CID135265435
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)c1cccs1
InChIInChI=1S/C22H17NO5S/c1-23(16-13-21(24)27-17-7-4-3-6-15(16)17)14-9-10-18(26-2)19(12-14)28-22(25)20-8-5-11-29-20/h3-13H,1-2H3
InChIKeyLALRFCHTTPVPCO-UHFFFAOYSA-N
XLogP4.85
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(Diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one
CID 342536
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate
CID 135259628
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate
CID 135265395
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pent-4-enoate
CID 135265436
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-2-methylpent-2-enoate
CID 135265473
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate
CID 135265507
7-(Diethylamino)-3-(thiophene-3-carbonyl)-2H-chromen-2-one
CID 21920526
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate
CID 135265503
7-(Diethylamino)-3-(2-thienyl)coumarin
CID 57494118
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylthiophene-2-carboxamide
CID 56675808
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-2-ylacetamide
CID 162661949
Ethyl 3-[[3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130266

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate (CID 135265435) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)c1cccs1.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate?
The InChIKey is LALRFCHTTPVPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-23(16-13-21(24)27-17-7-4-3-6-15(16)17)14-9-10-18(26-2)19(12-14)28-22(25)20-8-5-11-29-20/h3-13H,1-2H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 135265435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).