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

C18H15NO4S — CID 167586068

IUPACN-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
SMILESC=C(O)c1cc2sc(N(C)C(=O)c3cccc(C)c3)cc2oc1=O
InChIInChI=1S/C18H15NO4S/c1-10-5-4-6-12(7-10)17(21)19(3)16-9-14-15(24-16)8-13(11(2)20)18(22)23-14/h4-9,20H,2H2,1,3H3
InChIKeyBKIXOBDKTRPQHL-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.97
Rot. Bonds3

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

N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide (PubChem CID 167586068) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
PubChem CID167586068
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC NameN-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
SMILESC=C(O)c1cc2sc(N(C)C(=O)c3cccc(C)c3)cc2oc1=O
InChIInChI=1S/C18H15NO4S/c1-10-5-4-6-12(7-10)17(21)19(3)16-9-14-15(24-16)8-13(11(2)20)18(22)23-14/h4-9,20H,2H2,1,3H3
InChIKeyBKIXOBDKTRPQHL-UHFFFAOYSA-N
XLogP3.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 160720781
2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 159658515
1-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-1-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 167624666
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,4-dimethylbenzenesulfonamide
CID 167570192
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537216
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521210
2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
CID 167535637
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537256
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide
CID 156714159
methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521212

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide?
The IUPAC name of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide (CID 167586068) is N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide.
What is the SMILES notation for N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide?
The canonical SMILES for N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide is C=C(O)c1cc2sc(N(C)C(=O)c3cccc(C)c3)cc2oc1=O.
What is the InChIKey of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide?
The InChIKey is BKIXOBDKTRPQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-10-5-4-6-12(7-10)17(21)19(3)16-9-14-15(24-16)8-13(11(2)20)18(22)23-14/h4-9,20H,2H2,1,3H3.
What are the key properties of N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide?
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide has a molecular weight of 341.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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,3-dimethylbenzamide is sourced from PubChem (CID 167586068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).