4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate

C22H21NO7S — CID 1188253

IUPAC4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C22H21NO7S/c1-5-28-21(26)16-12(4)17(22(27)29-11(2)3)31-19(16)23-18(24)14-10-13-8-6-7-9-15(13)30-20(14)25/h6-11H,5H2,1-4H3,(H,23,24)
InChIKeyFMNHRNZUPUMGTQ-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.16
Rot. Bonds6

About 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 1188253) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID1188253
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C22H21NO7S/c1-5-28-21(26)16-12(4)17(22(27)29-11(2)3)31-19(16)23-18(24)14-10-13-8-6-7-9-15(13)30-20(14)25/h6-11H,5H2,1-4H3,(H,23,24)
InChIKeyFMNHRNZUPUMGTQ-UHFFFAOYSA-N
XLogP4.16
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.16
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

diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
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
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308
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
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23767990
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19187583
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
propan-2-yl 4-carbamoyl-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxylate
CID 1009060

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 1188253) is 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is FMNHRNZUPUMGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-5-28-21(26)16-12(4)17(22(27)29-11(2)3)31-19(16)23-18(24)14-10-13-8-6-7-9-15(13)30-20(14)25/h6-11H,5H2,1-4H3,(H,23,24).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 443.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1188253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).