N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide

C17H15NO5S2 — CID 167570192

IUPACN-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESC=C(O)c1cc2sc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C17H15NO5S2/c1-10-4-6-12(7-5-10)25(21,22)18(3)16-9-14-15(24-16)8-13(11(2)19)17(20)23-14/h4-9,19H,2H2,1,3H3
InChIKeyJXNZYACDEDVPOB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.52
Rot. Bonds4

About N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide

N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 167570192) has the molecular formula C17H15NO5S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID167570192
Molecular FormulaC17H15NO5S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC NameN-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESC=C(O)c1cc2sc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2oc1=O
InChIInChI=1S/C17H15NO5S2/c1-10-4-6-12(7-5-10)25(21,22)18(3)16-9-14-15(24-16)8-13(11(2)19)17(20)23-14/h4-9,19H,2H2,1,3H3
InChIKeyJXNZYACDEDVPOB-UHFFFAOYSA-N
XLogP3.52
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550313
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
CID 167586068
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
N-(1-benzothiophen-2-yl)-N,4-dimethylbenzenesulfonamide
CID 166448666
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521210
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212556
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537216
2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 951596
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide (CID 167570192) is N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide is C=C(O)c1cc2sc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2oc1=O.
What is the InChIKey of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is JXNZYACDEDVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S2/c1-10-4-6-12(7-5-10)25(21,22)18(3)16-9-14-15(24-16)8-13(11(2)19)17(20)23-14/h4-9,19H,2H2,1,3H3.
What are the key properties of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide?
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 377.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 167570192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).