(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid

C12H11NO5S2 — CID 80733821

IUPAC(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C12H11NO5S2/c14-10(15)2-1-6(12(17)18)13-11(16)9-5-8-7(20-9)3-4-19-8/h3-6H,1-2H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyJWNDYIOPNOALMP-LURJTMIESA-N
MW313.36 g/mol
LogP2.01
Rot. Bonds6

About (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid

(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid (PubChem CID 80733821) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
PubChem CID80733821
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C12H11NO5S2/c14-10(15)2-1-6(12(17)18)13-11(16)9-5-8-7(20-9)3-4-19-8/h3-6H,1-2H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyJWNDYIOPNOALMP-LURJTMIESA-N
XLogP2.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(1-aminopropan-2-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 80745015
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
(2R)-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]pentanedioic acid
CID 40815364
(2S)-2-benzamidopentanedioic acid;4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 70603793
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
2-amino-2-hydroxy-1-thieno[3,2-b]thiophen-5-ylethanone
CID 170138126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid (CID 80733821) is (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cc2sccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid?
The InChIKey is JWNDYIOPNOALMP-LURJTMIESA-N. The full InChI is InChI=1S/C12H11NO5S2/c14-10(15)2-1-6(12(17)18)13-11(16)9-5-8-7(20-9)3-4-19-8/h3-6H,1-2H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid?
(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid has a molecular weight of 313.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid is sourced from PubChem (CID 80733821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).