2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid

C12H13NO3S2 — CID 80734197

IUPAC2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cc2sccc2s1
InChIInChI=1S/C12H13NO3S2/c1-3-7(12(15)16)13(2)11(14)10-6-9-8(18-10)4-5-17-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWJGBZTLIOYRRPU-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds4

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

2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid (PubChem CID 80734197) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid
PubChem CID80734197
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cc2sccc2s1
InChIInChI=1S/C12H13NO3S2/c1-3-7(12(15)16)13(2)11(14)10-6-9-8(18-10)4-5-17-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWJGBZTLIOYRRPU-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
CID 80733667
2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
CID 115787961
N-(2-hydroxyethyl)-N-pentan-3-ylthieno[3,2-b]thiophene-5-carboxamide
CID 80745480
ethyl 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetate
CID 78916963
2-[2-methylpropyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetic acid
CID 80733670
N-[(4-bromophenyl)methyl]-N-methylthieno[3,2-b]thiophene-5-carboxamide
CID 112732660
N-methyl-N-[3-(methylamino)propyl]thieno[3,2-b]thiophene-5-carboxamide
CID 80733761
3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
CID 80734116
N-(2-bromo-3-ethylpentyl)thieno[3,2-b]thiophene-5-carboxamide
CID 114168829
N-(3-hydroxypropyl)-N-propan-2-ylthieno[3,2-b]thiophene-5-carboxamide
CID 80745102
2-(thieno[3,2-b]thiophene-5-carbonylamino)propanoic acid
CID 80729193
N-(2-chloro-3-ethylpentyl)thieno[3,2-b]thiophene-5-carboxamide
CID 114168700

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid (CID 80734197) is 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1cc2sccc2s1.
What is the InChIKey of 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid?
The InChIKey is WJGBZTLIOYRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-3-7(12(15)16)13(2)11(14)10-6-9-8(18-10)4-5-17-9/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid?
2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 80734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).