ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

C23H28N2O7S — CID 2898218

IUPACethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N2CCCC2)c1C
InChIInChI=1S/C23H28N2O7S/c1-6-32-23(28)17-13(2)19(22(27)25-9-7-8-10-25)33-21(17)24-20(26)14-11-15(29-3)18(31-5)16(12-14)30-4/h11-12H,6-10H2,1-5H3,(H,24,26)
InChIKeyNNALUFGQTMAMQB-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.75
Rot. Bonds8

About ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2898218) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID2898218
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Nameethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N2CCCC2)c1C
InChIInChI=1S/C23H28N2O7S/c1-6-32-23(28)17-13(2)19(22(27)25-9-7-8-10-25)33-21(17)24-20(26)14-11-15(29-3)18(31-5)16(12-14)30-4/h11-12H,6-10H2,1-5H3,(H,24,26)
InChIKeyNNALUFGQTMAMQB-UHFFFAOYSA-N
XLogP3.75
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
ethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061995
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 28694393
ethyl 2-(butanoylamino)-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17062357
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 4-methyl-5-(2-phenylethylcarbamoyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 17062172
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (CID 2898218) is ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N2CCCC2)c1C.
What is the InChIKey of ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is NNALUFGQTMAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-6-32-23(28)17-13(2)19(22(27)25-9-7-8-10-25)33-21(17)24-20(26)14-11-15(29-3)18(31-5)16(12-14)30-4/h11-12H,6-10H2,1-5H3,(H,24,26).
What are the key properties of ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2898218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).