ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate

C15H18N2O3S2 — CID 82034031

IUPACethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCN
InChIInChI=1S/C15H18N2O3S2/c1-2-20-15(19)13-10(11-5-4-8-21-11)9-22-14(13)17-12(18)6-3-7-16/h4-5,8-9H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyKTAZVVKYVXSYOG-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 82034031) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID82034031
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Nameethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCN
InChIInChI=1S/C15H18N2O3S2/c1-2-20-15(19)13-10(11-5-4-8-21-11)9-22-14(13)17-12(18)6-3-7-16/h4-5,8-9H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyKTAZVVKYVXSYOG-UHFFFAOYSA-N
XLogP3.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.33
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 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112844681
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2513706
ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 166213461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate (CID 82034031) is ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCN.
What is the InChIKey of ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is KTAZVVKYVXSYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-2-20-15(19)13-10(11-5-4-8-21-11)9-22-14(13)17-12(18)6-3-7-16/h4-5,8-9H,2-3,6-7,16H2,1H3,(H,17,18).
What are the key properties of ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 82034031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).