dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

C19H22N2O6S — CID 110502856

IUPACdimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1N
InChIInChI=1S/C19H22N2O6S/c1-5-8-27-13-7-6-11(9-12(13)20)16(22)21-17-14(18(23)25-3)10(2)15(28-17)19(24)26-4/h6-7,9H,5,8,20H2,1-4H3,(H,21,22)
InChIKeyJPEKZSKJSRXXHD-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.25
Rot. Bonds7

About dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 110502856) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID110502856
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namedimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1N
InChIInChI=1S/C19H22N2O6S/c1-5-8-27-13-7-6-11(9-12(13)20)16(22)21-17-14(18(23)25-3)10(2)15(28-17)19(24)26-4/h6-7,9H,5,8,20H2,1-4H3,(H,21,22)
InChIKeyJPEKZSKJSRXXHD-UHFFFAOYSA-N
XLogP3.25
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 110502894
methyl 2-[(3-amino-4-methylbenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1373885
methyl 3-amino-4-propoxybenzoate
CID 43380309
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate
CID 110502917
diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
CID 110502925
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338
dimethyl 3-methyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 44918808
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 110502856) is dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCCOc1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1N.
What is the InChIKey of dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JPEKZSKJSRXXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-8-27-13-7-6-11(9-12(13)20)16(22)21-17-14(18(23)25-3)10(2)15(28-17)19(24)26-4/h6-7,9H,5,8,20H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 110502856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).