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

C23H17NO4S — CID 156714159

IUPACN-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide
SMILESC=C(OC)c1cc2sc(NC(=O)c3cccc(-c4ccccc4)c3)cc2oc1=O
InChIInChI=1S/C23H17NO4S/c1-14(27-2)18-12-20-19(28-23(18)26)13-21(29-20)24-22(25)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-13H,1H2,2H3,(H,24,25)
InChIKeyCYOIIDRCRVNHNP-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.39
Rot. Bonds5

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

N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide (PubChem CID 156714159) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide
PubChem CID156714159
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC NameN-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide
SMILESC=C(OC)c1cc2sc(NC(=O)c3cccc(-c4ccccc4)c3)cc2oc1=O
InChIInChI=1S/C23H17NO4S/c1-14(27-2)18-12-20-19(28-23(18)26)13-21(29-20)24-22(25)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-13H,1H2,2H3,(H,24,25)
InChIKeyCYOIIDRCRVNHNP-UHFFFAOYSA-N
XLogP5.39
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-methoxybenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139537345
N-(4-acetamidophenyl)-3-phenylbenzamide
CID 117092873
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
CID 167586068
3-methoxy-N-(3-phenylphenyl)benzamide
CID 798645
N'-methyl-3-phenylbenzohydrazide
CID 142295291
methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 160720781
ethane;2-[5-[[3-(3,4,5-trimethoxyphenyl)benzoyl]amino]thiophen-2-yl]acetic acid
CID 143433354
methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550435
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
molecular hydrogen;N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-phenylbenzamide
CID 143844150
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide?
The IUPAC name of N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide (CID 156714159) is N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide?
The canonical SMILES for N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide is C=C(OC)c1cc2sc(NC(=O)c3cccc(-c4ccccc4)c3)cc2oc1=O.
What is the InChIKey of N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide?
The InChIKey is CYOIIDRCRVNHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-14(27-2)18-12-20-19(28-23(18)26)13-21(29-20)24-22(25)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-13H,1H2,2H3,(H,24,25).
What are the key properties of N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide?
N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methoxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-3-phenylbenzamide is sourced from PubChem (CID 156714159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).