methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate

C29H35N3O6S — CID 110502917

IUPACmethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C)c(-c3ccc(OCC(=O)N(CC)CC)cc3)c2C(=O)OC)cc1N
InChIInChI=1S/C29H35N3O6S/c1-6-15-37-23-14-11-20(16-22(23)30)27(34)31-28-26(29(35)36-5)25(18(4)39-28)19-9-12-21(13-10-19)38-17-24(33)32(7-2)8-3/h9-14,16H,6-8,15,17,30H2,1-5H3,(H,31,34)
InChIKeyVIXGDVCUVYFUBK-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.38
Rot. Bonds12

About methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate

methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate (PubChem CID 110502917) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate
PubChem CID110502917
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Namemethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C)c(-c3ccc(OCC(=O)N(CC)CC)cc3)c2C(=O)OC)cc1N
InChIInChI=1S/C29H35N3O6S/c1-6-15-37-23-14-11-20(16-22(23)30)27(34)31-28-26(29(35)36-5)25(18(4)39-28)19-9-12-21(13-10-19)38-17-24(33)32(7-2)8-3/h9-14,16H,6-8,15,17,30H2,1-5H3,(H,31,34)
InChIKeyVIXGDVCUVYFUBK-UHFFFAOYSA-N
XLogP5.38
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110502856
diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
CID 110502925
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 110502894
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 2-[(3-amino-4-methylbenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1373885
3-amino-N-(3,5-dimethylphenyl)-4-propoxybenzamide
CID 110499834
3-amino-N-(2,4-dimethoxyphenyl)-4-propoxybenzamide
CID 110499819
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
2-(2-amino-4-butanoylphenoxy)-N,N-diethylacetamide
CID 82064251
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate (CID 110502917) is methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate is CCCOc1ccc(C(=O)Nc2sc(C)c(-c3ccc(OCC(=O)N(CC)CC)cc3)c2C(=O)OC)cc1N.
What is the InChIKey of methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate?
The InChIKey is VIXGDVCUVYFUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-6-15-37-23-14-11-20(16-22(23)30)27(34)31-28-26(29(35)36-5)25(18(4)39-28)19-9-12-21(13-10-19)38-17-24(33)32(7-2)8-3/h9-14,16H,6-8,15,17,30H2,1-5H3,(H,31,34).
What are the key properties of methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate?
methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 110502917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).