2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid

C14H17NO3S2 — CID 115429647

IUPAC2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-3-14(4-2,13(17)18)8-15-12(16)11-7-10-9(20-11)5-6-19-10/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJMESUKVXTLTKCC-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.58
Rot. Bonds6

About 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid

2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid (PubChem CID 115429647) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid
PubChem CID115429647
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-3-14(4-2,13(17)18)8-15-12(16)11-7-10-9(20-11)5-6-19-10/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJMESUKVXTLTKCC-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thieno[3,2-b]thiophene-5-carboxamide
CID 113239558
N-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]thiophene-5-carboxamide
CID 80745874
N-prop-2-ynylthieno[3,2-b]thiophene-5-carboxamide
CID 112732738
N-(2-hydroxyethyl)thieno[3,2-b]thiophene-5-carboxamide
CID 30772849
2-ethyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 75496204
N-(3-cyanopentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 80744969
thieno[3,2-b]thiophene-5-carbohydrazide
CID 2739789
2-[[2-(thieno[3,2-b]thiophene-5-carbonylamino)acetyl]amino]acetic acid
CID 80733577
N-(2-bromo-3-ethylpentyl)thieno[3,2-b]thiophene-5-carboxamide
CID 114168829
N-(2-chloro-3-ethylpentyl)thieno[3,2-b]thiophene-5-carboxamide
CID 114168700
2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 122108269
N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 114153197

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid (CID 115429647) is 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid is CCC(CC)(CNC(=O)c1cc2sccc2s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid?
The InChIKey is JMESUKVXTLTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-3-14(4-2,13(17)18)8-15-12(16)11-7-10-9(20-11)5-6-19-10/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid?
2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid has a molecular weight of 311.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(thieno[3,2-b]thiophene-5-carbonylamino)methyl]butanoic acid is sourced from PubChem (CID 115429647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).