ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate

C17H20N2O4S2 — CID 78794807

IUPACethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCNC(=O)c2cccs2)cc1C
InChIInChI=1S/C17H20N2O4S2/c1-3-23-17(22)15-11(2)10-14(25-15)19-13(20)7-4-8-18-16(21)12-6-5-9-24-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyYQNCLFSWBKGENE-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds8

About ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate

ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate (PubChem CID 78794807) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate
PubChem CID78794807
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Nameethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCNC(=O)c2cccs2)cc1C
InChIInChI=1S/C17H20N2O4S2/c1-3-23-17(22)15-11(2)10-14(25-15)19-13(20)7-4-8-18-16(21)12-6-5-9-24-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyYQNCLFSWBKGENE-UHFFFAOYSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 3-methyl-5-[[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 18127170
methyl 4,5-dimethyl-2-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 51182401
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
N-[4-[(4-methyl-2-pyridinyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51274545
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55999064
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[4-(4-methoxyphenyl)sulfonylbutanoylamino]-3-methylthiophene-2-carboxylate
CID 41273808
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697892

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate (CID 78794807) is ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCCNC(=O)c2cccs2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate?
The InChIKey is YQNCLFSWBKGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-3-23-17(22)15-11(2)10-14(25-15)19-13(20)7-4-8-18-16(21)12-6-5-9-24-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 78794807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).