ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C22H23N3O4S2 — CID 55922308

IUPACethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C22H23N3O4S2/c1-3-29-22(28)19-16(17-8-5-9-30-17)13-31-21(19)24-18(26)12-25(2)11-14-6-4-7-15(10-14)20(23)27/h4-10,13H,3,11-12H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyDGWMXQHPELSOAE-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.82
Rot. Bonds9

About ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 55922308) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID55922308
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C22H23N3O4S2/c1-3-29-22(28)19-16(17-8-5-9-30-17)13-31-21(19)24-18(26)12-25(2)11-14-6-4-7-15(10-14)20(23)27/h4-10,13H,3,11-12H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyDGWMXQHPELSOAE-UHFFFAOYSA-N
XLogP3.82
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 135927443
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112797376
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8900758
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
3-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 86979182
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 4782974
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 46480324
ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2513706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 55922308) is ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)Cc1cccc(C(N)=O)c1.
What is the InChIKey of ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is DGWMXQHPELSOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-29-22(28)19-16(17-8-5-9-30-17)13-31-21(19)24-18(26)12-25(2)11-14-6-4-7-15(10-14)20(23)27/h4-10,13H,3,11-12H2,1-2H3,(H2,23,27)(H,24,26).
What are the key properties of ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 55922308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).