ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C25H27N3O5S — CID 110502894

IUPACethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)cc1N
InChIInChI=1S/C25H27N3O5S/c1-4-13-33-19-12-11-16(14-18(19)26)22(29)28-24-20(25(31)32-5-2)15(3)21(34-24)23(30)27-17-9-7-6-8-10-17/h6-12,14H,4-5,13,26H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyRAPHSIKLRIXFSX-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.11
Rot. Bonds9

About ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 110502894) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID110502894
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Nameethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)cc1N
InChIInChI=1S/C25H27N3O5S/c1-4-13-33-19-12-11-16(14-18(19)26)22(29)28-24-20(25(31)32-5-2)15(3)21(34-24)23(30)27-17-9-7-6-8-10-17/h6-12,14H,4-5,13,26H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyRAPHSIKLRIXFSX-UHFFFAOYSA-N
XLogP5.11
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110502856
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
CID 110502925
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
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 ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 110502894) is ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCCOc1ccc(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OCC)cc1N.
What is the InChIKey of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is RAPHSIKLRIXFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-4-13-33-19-12-11-16(14-18(19)26)22(29)28-24-20(25(31)32-5-2)15(3)21(34-24)23(30)27-17-9-7-6-8-10-17/h6-12,14H,4-5,13,26H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 110502894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).