methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate

C18H18N2O7S — CID 4859614

IUPACmethyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC2OC(=O)c3c2ccc(OC)c3OC)c(C(N)=O)c1C
InChIInChI=1S/C18H18N2O7S/c1-7-10(14(19)21)16(28-13(7)18(23)26-4)20-15-8-5-6-9(24-2)12(25-3)11(8)17(22)27-15/h5-6,15,20H,1-4H3,(H2,19,21)
InChIKeyIHTFCQBHCMUHGS-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate

methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 4859614) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate
PubChem CID4859614
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Namemethyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC2OC(=O)c3c2ccc(OC)c3OC)c(C(N)=O)c1C
InChIInChI=1S/C18H18N2O7S/c1-7-10(14(19)21)16(28-13(7)18(23)26-4)20-15-8-5-6-9(24-2)12(25-3)11(8)17(22)27-15/h5-6,15,20H,1-4H3,(H2,19,21)
InChIKeyIHTFCQBHCMUHGS-UHFFFAOYSA-N
XLogP2.24
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 4298814
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657758
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778
1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304
2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate
CID 51424336
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate (CID 4859614) is methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC2OC(=O)c3c2ccc(OC)c3OC)c(C(N)=O)c1C.
What is the InChIKey of methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is IHTFCQBHCMUHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-7-10(14(19)21)16(28-13(7)18(23)26-4)20-15-8-5-6-9(24-2)12(25-3)11(8)17(22)27-15/h5-6,15,20H,1-4H3,(H2,19,21).
What are the key properties of methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate?
methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4859614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).