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

C17H20N2O4S2 — CID 78802955

IUPACmethyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCNC(=O)c2ccsc2)sc(C)c1C
InChIInChI=1S/C17H20N2O4S2/c1-10-11(2)25-16(14(10)17(22)23-3)19-13(20)5-4-7-18-15(21)12-6-8-24-9-12/h6,8-9H,4-5,7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyLJRZNYQLSKTWTH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.36
Rot. Bonds7

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

methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate (PubChem CID 78802955) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
PubChem CID78802955
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Namemethyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCNC(=O)c2ccsc2)sc(C)c1C
InChIInChI=1S/C17H20N2O4S2/c1-10-11(2)25-16(14(10)17(22)23-3)19-13(20)5-4-7-18-15(21)12-6-8-24-9-12/h6,8-9H,4-5,7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyLJRZNYQLSKTWTH-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.36
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

methyl 4,5-dimethyl-2-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 51182401
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
ethyl 4-(4-methoxyphenyl)-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 24556857
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate (CID 78802955) is methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCNC(=O)c2ccsc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate?
The InChIKey is LJRZNYQLSKTWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-10-11(2)25-16(14(10)17(22)23-3)19-13(20)5-4-7-18-15(21)12-6-8-24-9-12/h6,8-9H,4-5,7H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 78802955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).