methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

C24H18N2O6S — CID 5011081

IUPACmethyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C24H18N2O6S/c1-13-18(24(30)31-2)22(33-19(13)21(28)25-15-9-4-3-5-10-15)26-20(27)16-12-14-8-6-7-11-17(14)32-23(16)29/h3-12H,1-2H3,(H,25,28)(H,26,27)
InChIKeyOGDDKQXRKFOFDX-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.45
Rot. Bonds5

About methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 5011081) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID5011081
Molecular FormulaC24H18N2O6S
Molecular Weight462.48 g/mol
Exact Mass462.09
IUPAC Namemethyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C24H18N2O6S/c1-13-18(24(30)31-2)22(33-19(13)21(28)25-15-9-4-3-5-10-15)26-20(27)16-12-14-8-6-7-11-17(14)32-23(16)29/h3-12H,1-2H3,(H,25,28)(H,26,27)
InChIKeyOGDDKQXRKFOFDX-UHFFFAOYSA-N
XLogP4.45
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 4511953
methyl 2-(furan-2-carbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1130436
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 9124252
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
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 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5074317
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 5011081) is methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is OGDDKQXRKFOFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-13-18(24(30)31-2)22(33-19(13)21(28)25-15-9-4-3-5-10-15)26-20(27)16-12-14-8-6-7-11-17(14)32-23(16)29/h3-12H,1-2H3,(H,25,28)(H,26,27).
What are the key properties of methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 5011081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).