N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide

C15H16N2O6S3 — CID 167886194

IUPACN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCc1cc(=O)c(O)co1)c1sccc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C15H16N2O6S3/c18-11-7-10(23-9-12(11)19)8-16-15(20)14-13(1-4-25-14)26(21,22)17-2-5-24-6-3-17/h1,4,7,9,19H,2-3,5-6,8H2,(H,16,20)
InChIKeyGCXAHCQDCBVGPW-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.07
Rot. Bonds5

About N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide

N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide (PubChem CID 167886194) has the molecular formula C15H16N2O6S3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
PubChem CID167886194
Molecular FormulaC15H16N2O6S3
Molecular Weight416.50 g/mol
Exact Mass416.02
IUPAC NameN-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCc1cc(=O)c(O)co1)c1sccc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C15H16N2O6S3/c18-11-7-10(23-9-12(11)19)8-16-15(20)14-13(1-4-25-14)26(21,22)17-2-5-24-6-3-17/h1,4,7,9,19H,2-3,5-6,8H2,(H,16,20)
InChIKeyGCXAHCQDCBVGPW-UHFFFAOYSA-N
XLogP1.07
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(methylamino)propyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide;hydrochloride
CID 119431684
5-[[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246200
N-(pyrrolidin-2-ylmethyl)-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide;hydrochloride
CID 119512106
N-(4-ethylphenyl)-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 60593967
N-(2-fluoro-4-methylphenyl)-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 60594204
N-(2-pyrrolidin-3-ylethyl)-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide;hydrochloride
CID 119535631
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 27373996
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
3-morpholin-4-ylsulfonylthiophene-2-carbohydrazide
CID 16646041
3-morpholin-4-ylsulfonyl-N-prop-2-enylthiophene-2-carboxamide
CID 25391714
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55890848
N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55805610

Frequently Asked Questions

What is the IUPAC name of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide (CID 167886194) is N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide is O=C(NCc1cc(=O)c(O)co1)c1sccc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide?
The InChIKey is GCXAHCQDCBVGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S3/c18-11-7-10(23-9-12(11)19)8-16-15(20)14-13(1-4-25-14)26(21,22)17-2-5-24-6-3-17/h1,4,7,9,19H,2-3,5-6,8H2,(H,16,20).
What are the key properties of N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide?
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 167886194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).