methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate

C21H20N2O6S — CID 1131605

IUPACmethyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
SMILESCCOc1ccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C21H20N2O6S/c1-4-28-14-9-7-13(8-10-14)22-19(25)17-12(2)16(21(26)27-3)20(30-17)23-18(24)15-6-5-11-29-15/h5-11H,4H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyLSPSEXPCTBCEFP-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.34
Rot. Bonds7

About methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate

methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate (PubChem CID 1131605) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
PubChem CID1131605
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Namemethyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
SMILESCCOc1ccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C21H20N2O6S/c1-4-28-14-9-7-13(8-10-14)22-19(25)17-12(2)16(21(26)27-3)20(30-17)23-18(24)15-6-5-11-29-15/h5-11H,4H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyLSPSEXPCTBCEFP-UHFFFAOYSA-N
XLogP4.34
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(furan-2-carbonylamino)-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3117483
methyl 2-(furan-2-carbonylamino)-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131163
methyl 2-(furan-2-carbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1130436
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
N-(4-ethoxyphenyl)furan-2-carboxamide
CID 711236
methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1131566
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19579270
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
methyl 2-[4-(furan-2-carbonylamino)phenoxy]acetate
CID 892442
methyl 4-[[4-(furan-2-carbonylamino)phenoxy]methyl]benzoate
CID 112787723
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5158593

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate (CID 1131605) is methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate is CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is LSPSEXPCTBCEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-4-28-14-9-7-13(8-10-14)22-19(25)17-12(2)16(21(26)27-3)20(30-17)23-18(24)15-6-5-11-29-15/h5-11H,4H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate?
methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-ethoxyphenyl)carbamoyl]-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1131605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).