3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide

C23H22N3O6S+ — CID 78260792

IUPAC3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(C=O)cc1C[N+]1=C2C=CSC2C(=O)N(CCC(=O)NCc2ccco2)C1=O
InChIInChI=1S/C23H21N3O6S/c1-31-19-5-4-15(14-27)11-16(19)13-26-18-7-10-33-21(18)22(29)25(23(26)30)8-6-20(28)24-12-17-3-2-9-32-17/h2-5,7,9-11,14,21H,6,8,12-13H2,1H3/p+1
InChIKeyZZRSDDLFAQBZTI-UHFFFAOYSA-O
MW468.51 g/mol
LogP2.35
Rot. Bonds9

About 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 78260792) has the molecular formula C23H22N3O6S+ and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID78260792
Molecular FormulaC23H22N3O6S+
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC Name3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(C=O)cc1C[N+]1=C2C=CSC2C(=O)N(CCC(=O)NCc2ccco2)C1=O
InChIInChI=1S/C23H21N3O6S/c1-31-19-5-4-15(14-27)11-16(19)13-26-18-7-10-33-21(18)22(29)25(23(26)30)8-6-20(28)24-12-17-3-2-9-32-17/h2-5,7,9-11,14,21H,6,8,12-13H2,1H3/p+1
InChIKeyZZRSDDLFAQBZTI-UHFFFAOYSA-O
XLogP2.35
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide 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

3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 2134888
5-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
CID 27371263
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 42814889
2-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 99871043
3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 156592744
3-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 110210455
3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 17033680
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)propanamide
CID 4695006
N-(furan-2-ylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)acetamide
CID 110767919
N-(furan-2-ylmethyl)-3-[5-methyl-2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanamide
CID 42814404
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)propanamide
CID 2002814

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 78260792) is 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide is COc1ccc(C=O)cc1C[N+]1=C2C=CSC2C(=O)N(CCC(=O)NCc2ccco2)C1=O.
What is the InChIKey of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is ZZRSDDLFAQBZTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O6S/c1-31-19-5-4-15(14-27)11-16(19)13-26-18-7-10-33-21(18)22(29)25(23(26)30)8-6-20(28)24-12-17-3-2-9-32-17/h2-5,7,9-11,14,21H,6,8,12-13H2,1H3/p+1.
What are the key properties of 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?
3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 468.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 78260792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).