methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

C20H13NO5S2 — CID 9124252

IUPACmethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H13NO5S2/c1-25-20(24)16-13(15-7-4-8-27-15)10-28-18(16)21-17(22)12-9-11-5-2-3-6-14(11)26-19(12)23/h2-10H,1H3,(H,21,22)
InChIKeyJOYAIWINBZKYFP-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.62
Rot. Bonds4

About methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 9124252) has the molecular formula C20H13NO5S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID9124252
Molecular FormulaC20H13NO5S2
Molecular Weight411.46 g/mol
Exact Mass411.02
IUPAC Namemethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H13NO5S2/c1-25-20(24)16-13(15-7-4-8-27-15)10-28-18(16)21-17(22)12-9-11-5-2-3-6-14(11)26-19(12)23/h2-10H,1H3,(H,21,22)
InChIKeyJOYAIWINBZKYFP-UHFFFAOYSA-N
XLogP4.62
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227436
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
methyl 4-thiophen-2-yl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1277418
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 5011081
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 1033949
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 23611145
methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5253187
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 9124252) is methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is JOYAIWINBZKYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5S2/c1-25-20(24)16-13(15-7-4-8-27-15)10-28-18(16)21-17(22)12-9-11-5-2-3-6-14(11)26-19(12)23/h2-10H,1H3,(H,21,22).
What are the key properties of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 9124252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).