5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid

C13H13NO5S2 — CID 61041596

IUPAC5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid
SMILESCC1c2ccsc2CCN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H13NO5S2/c1-8-9-5-7-20-11(9)4-6-14(8)21(17,18)12-3-2-10(19-12)13(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16)
InChIKeyCUXGKMCUJOKTJG-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.35
Rot. Bonds3

About 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid

5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid (PubChem CID 61041596) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid
PubChem CID61041596
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid
SMILESCC1c2ccsc2CCN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H13NO5S2/c1-8-9-5-7-20-11(9)4-6-14(8)21(17,18)12-3-2-10(19-12)13(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16)
InChIKeyCUXGKMCUJOKTJG-UHFFFAOYSA-N
XLogP2.35
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid with MolForge

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Related Compounds

4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]morpholine
CID 47141640
5-(bromomethylsulfonyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 83085545
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline
CID 61127204
2-[4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]acetic acid
CID 105345909
(4R)-5-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 41187095
N-methyl-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]pyrimidin-2-amine
CID 62157440
ethyl 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]piperazine-1-carboxylate
CID 47060356
2,2-difluoro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 103604023
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid (CID 61041596) is 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid is CC1c2ccsc2CCN1S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid?
The InChIKey is CUXGKMCUJOKTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-8-9-5-7-20-11(9)4-6-14(8)21(17,18)12-3-2-10(19-12)13(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16).
What are the key properties of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid?
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid is sourced from PubChem (CID 61041596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).