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

C12H13NO3S2 — CID 80733667

IUPAC2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C12H13NO3S2/c1-7(12(15)16)6-13(2)11(14)10-5-9-8(18-10)3-4-17-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyMXAPUTRFLLIUAQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.76
Rot. Bonds4

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

2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid (PubChem CID 80733667) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
PubChem CID80733667
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C12H13NO3S2/c1-7(12(15)16)6-13(2)11(14)10-5-9-8(18-10)3-4-17-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyMXAPUTRFLLIUAQ-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid
CID 80734197
2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
CID 115787961
2-[2-methylpropyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetic acid
CID 80733670
N-methyl-N-[3-(methylamino)propyl]thieno[3,2-b]thiophene-5-carboxamide
CID 80733761
ethyl 2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetate
CID 78916963
(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid
CID 80733410
2-(thieno[3,2-b]thiophene-5-carbonylamino)propanoic acid
CID 80729193
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-methylthieno[3,2-b]thiophene-5-carboxamide
CID 80744655
2-methyl-3-[methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 103790895
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
3-[tert-butyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
CID 80734116
N-(2-hydroxyethyl)-N-pentan-3-ylthieno[3,2-b]thiophene-5-carboxamide
CID 80745480

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid (CID 80733667) is 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid is CC(CN(C)C(=O)c1cc2sccc2s1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
The InChIKey is MXAPUTRFLLIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-7(12(15)16)6-13(2)11(14)10-5-9-8(18-10)3-4-17-9/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 80733667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).