diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate

C21H19NO7S — CID 599310

IUPACdiethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C21H19NO7S/c1-4-27-20(25)15-11(3)16(21(26)28-5-2)30-18(15)22-17(23)13-10-12-8-6-7-9-14(12)29-19(13)24/h6-10H,4-5H2,1-3H3,(H,22,23)
InChIKeyLTMRFRRUGRYBPO-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.77
Rot. Bonds6

About diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 599310) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID599310
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC Namediethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C21H19NO7S/c1-4-27-20(25)15-11(3)16(21(26)28-5-2)30-18(15)22-17(23)13-10-12-8-6-7-9-14(12)29-19(13)24/h6-10H,4-5H2,1-3H3,(H,22,23)
InChIKeyLTMRFRRUGRYBPO-UHFFFAOYSA-N
XLogP3.77
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 5011081
ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6966081
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
CID 7126145
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23767990
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 4511953

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 599310) is diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is LTMRFRRUGRYBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S/c1-4-27-20(25)15-11(3)16(21(26)28-5-2)30-18(15)22-17(23)13-10-12-8-6-7-9-14(12)29-19(13)24/h6-10H,4-5H2,1-3H3,(H,22,23).
What are the key properties of diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 429.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 599310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).