3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid

C12H9NO4S3 — CID 138111590

IUPAC3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1/N=c1\ccsc2c1CCS2(=O)=O
InChIInChI=1S/C12H9NO4S3/c14-11(15)10-9(2-4-18-10)13-8-1-5-19-12-7(8)3-6-20(12,16)17/h1-2,4-5H,3,6H2,(H,14,15)/b13-8+
InChIKeyDRSKHAZZPMUGTF-MDWZMJQESA-N
MW327.41 g/mol
LogP2.07
Rot. Bonds2

About 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid

3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid (PubChem CID 138111590) has the molecular formula C12H9NO4S3 and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid
PubChem CID138111590
Molecular FormulaC12H9NO4S3
Molecular Weight327.41 g/mol
Exact Mass326.97
IUPAC Name3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1/N=c1\ccsc2c1CCS2(=O)=O
InChIInChI=1S/C12H9NO4S3/c14-11(15)10-9(2-4-18-10)13-8-1-5-19-12-7(8)3-6-20(12,16)17/h1-2,4-5H,3,6H2,(H,14,15)/b13-8+
InChIKeyDRSKHAZZPMUGTF-MDWZMJQESA-N
XLogP2.07
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

N-(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)hydroxylamine
CID 1477162
3-boronothiophene-2-carboxylic acid
CID 45074560
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide;hydrate
CID 69453603
(4R)-4-chloro-5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide
CID 1484685
3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63639692
3-sulfothiophene-2-carboxylic acid;hydrochloride
CID 174927942
3-aminothiophene-2-carboxamide;3-aminothiophene-2-carboxylic acid
CID 161477477
3-(hydroxyamino)thiophene-2-carboxylic acid
CID 87561622
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)thiophene-2-carboxylic acid
CID 43171735
ethane;3-fluorothiophene-2-carboxylic acid
CID 142472741
3-acetylthiophene-2-carboxylic acid
CID 818927

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid (CID 138111590) is 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid is O=C(O)c1sccc1/N=c1\ccsc2c1CCS2(=O)=O.
What is the InChIKey of 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid?
The InChIKey is DRSKHAZZPMUGTF-MDWZMJQESA-N. The full InChI is InChI=1S/C12H9NO4S3/c14-11(15)10-9(2-4-18-10)13-8-1-5-19-12-7(8)3-6-20(12,16)17/h1-2,4-5H,3,6H2,(H,14,15)/b13-8+.
What are the key properties of 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid?
3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-2,3-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 138111590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).