5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid

C16H19N3O4S — CID 139392100

IUPAC5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(=O)O)C(C)(C)O1
InChIInChI=1S/C16H19N3O4S/c1-15(2)7-8-10(14(21)22)13(24-11(8)16(3,4)23-15)18-12(20)9-5-6-17-19-9/h5-6H,7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyJHRZLXRZWDGPIJ-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.01
Rot. Bonds3

About 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid

5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 139392100) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid
PubChem CID139392100
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(=O)O)C(C)(C)O1
InChIInChI=1S/C16H19N3O4S/c1-15(2)7-8-10(14(21)22)13(24-11(8)16(3,4)23-15)18-12(20)9-5-6-17-19-9/h5-6H,7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyJHRZLXRZWDGPIJ-UHFFFAOYSA-N
XLogP3.01
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid (CID 139392100) is 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid is CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(=O)O)C(C)(C)O1.
What is the InChIKey of 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is JHRZLXRZWDGPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-15(2)7-8-10(14(21)22)13(24-11(8)16(3,4)23-15)18-12(20)9-5-6-17-19-9/h5-6H,7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid?
5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 139392100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).