2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid

C10H8F3NO3S2 — CID 87625682

IUPAC2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C(F)(F)F)sc2c1CCSC2
InChIInChI=1S/C10H8F3NO3S2/c11-10(12,13)9(17)14-7-6(8(15)16)4-1-2-18-3-5(4)19-7/h1-3H2,(H,14,17)(H,15,16)
InChIKeyGCOSFTVETZMVMW-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.74
Rot. Bonds2

About 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid

2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid (PubChem CID 87625682) has the molecular formula C10H8F3NO3S2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
PubChem CID87625682
Molecular FormulaC10H8F3NO3S2
Molecular Weight311.31 g/mol
Exact Mass310.99
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C(F)(F)F)sc2c1CCSC2
InChIInChI=1S/C10H8F3NO3S2/c11-10(12,13)9(17)14-7-6(8(15)16)4-1-2-18-3-5(4)19-7/h1-3H2,(H,14,17)(H,15,16)
InChIKeyGCOSFTVETZMVMW-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid with MolForge

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Related Compounds

6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861207
2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid
CID 87626790
6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860934
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
2-[(4-fluorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 69445146
2-(2,2-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 62677242
2-(2,2-dimethylpropanoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28860789
2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
CID 7131406
N-(3-bromo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl)acetamide
CID 130113765
N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87627141
6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861122
N-[3-(4-phenylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]-2-piperidin-1-ylacetamide
CID 10322765

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid (CID 87625682) is 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid is O=C(O)c1c(NC(=O)C(F)(F)F)sc2c1CCSC2.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
The InChIKey is GCOSFTVETZMVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S2/c11-10(12,13)9(17)14-7-6(8(15)16)4-1-2-18-3-5(4)19-7/h1-3H2,(H,14,17)(H,15,16).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid?
2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid has a molecular weight of 311.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid is sourced from PubChem (CID 87625682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).