(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid

C15H13N3O5S3 — CID 10787776

IUPAC(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2ccsc2s1
InChIInChI=1S/C15H13N3O5S3/c19-13(12-6-9-3-5-24-15(9)25-12)17-8-11(14(20)21)18-26(22,23)10-2-1-4-16-7-10/h1-7,11,18H,8H2,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyUUOBYYCTTBMMAM-NSHDSACASA-N
MW411.49 g/mol
LogP1.52
Rot. Bonds7

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

(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid (PubChem CID 10787776) has the molecular formula C15H13N3O5S3 and a molecular weight of 411.49 g/mol. Its IUPAC name is (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid
PubChem CID10787776
Molecular FormulaC15H13N3O5S3
Molecular Weight411.49 g/mol
Exact Mass411.00
IUPAC Name(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2ccsc2s1
InChIInChI=1S/C15H13N3O5S3/c19-13(12-6-9-3-5-24-15(9)25-12)17-8-11(14(20)21)18-26(22,23)10-2-1-4-16-7-10/h1-7,11,18H,8H2,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyUUOBYYCTTBMMAM-NSHDSACASA-N
XLogP1.52
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid (CID 10787776) is (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2ccsc2s1.
What is the InChIKey of (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid?
The InChIKey is UUOBYYCTTBMMAM-NSHDSACASA-N. The full InChI is InChI=1S/C15H13N3O5S3/c19-13(12-6-9-3-5-24-15(9)25-12)17-8-11(14(20)21)18-26(22,23)10-2-1-4-16-7-10/h1-7,11,18H,8H2,(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid?
(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid has a molecular weight of 411.49 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid is sourced from PubChem (CID 10787776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).