ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C22H20N2O4S2 — CID 112766967

IUPACethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H20N2O4S2/c1-2-28-22(27)18-16(17-4-3-11-29-17)12-30-21(18)24-20(26)14-7-9-15(10-8-14)23-19(25)13-5-6-13/h3-4,7-13H,2,5-6H2,1H3,(H,23,25)(H,24,26)
InChIKeyMXVUFCOQBXXMRB-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.25
Rot. Bonds7

About ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 112766967) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID112766967
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Nameethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H20N2O4S2/c1-2-28-22(27)18-16(17-4-3-11-29-17)12-30-21(18)24-20(26)14-7-9-15(10-8-14)23-19(25)13-5-6-13/h3-4,7-13H,2,5-6H2,1H3,(H,23,25)(H,24,26)
InChIKeyMXVUFCOQBXXMRB-UHFFFAOYSA-N
XLogP5.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 71904417
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112797376
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
CID 45042461
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-[(3-pyridin-2-yloxybenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 90596771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 112766967) is ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is MXVUFCOQBXXMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-2-28-22(27)18-16(17-4-3-11-29-17)12-30-21(18)24-20(26)14-7-9-15(10-8-14)23-19(25)13-5-6-13/h3-4,7-13H,2,5-6H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 112766967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).