2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid

C12H13N3O4S2 — CID 43511000

IUPAC2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)N2CCc3sccc3C2)cn1
InChIInChI=1S/C12H13N3O4S2/c16-12(17)8-14-7-10(5-13-14)21(18,19)15-3-1-11-9(6-15)2-4-20-11/h2,4-5,7H,1,3,6,8H2,(H,16,17)
InChIKeyJBWQRTHDSDVSEW-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.78
Rot. Bonds4

About 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid

2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid (PubChem CID 43511000) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid
PubChem CID43511000
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)N2CCc3sccc3C2)cn1
InChIInChI=1S/C12H13N3O4S2/c16-12(17)8-14-7-10(5-13-14)21(18,19)15-3-1-11-9(6-15)2-4-20-11/h2,4-5,7H,1,3,6,8H2,(H,16,17)
InChIKeyJBWQRTHDSDVSEW-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid (CID 43511000) is 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(S(=O)(=O)N2CCc3sccc3C2)cn1.
What is the InChIKey of 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid?
The InChIKey is JBWQRTHDSDVSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c16-12(17)8-14-7-10(5-13-14)21(18,19)15-3-1-11-9(6-15)2-4-20-11/h2,4-5,7H,1,3,6,8H2,(H,16,17).
What are the key properties of 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid?
2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid has a molecular weight of 327.39 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 43511000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).