N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C25H22N3O6S+ — CID 73219732

IUPACN-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[N+]2=C3c4ccccc4SC3C(=O)N(Cc3ccco3)C2=O)cc(OC)c1
InChIInChI=1S/C25H21N3O6S/c1-32-17-10-15(11-18(12-17)33-2)26-21(29)14-27-22-19-7-3-4-8-20(19)35-23(22)24(30)28(25(27)31)13-16-6-5-9-34-16/h3-12,23H,13-14H2,1-2H3/p+1
InChIKeyANOUWXKQJGZLCH-UHFFFAOYSA-O
MW492.53 g/mol
LogP3.37
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 73219732) has the molecular formula C25H22N3O6S+ and a molecular weight of 492.53 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID73219732
Molecular FormulaC25H22N3O6S+
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[N+]2=C3c4ccccc4SC3C(=O)N(Cc3ccco3)C2=O)cc(OC)c1
InChIInChI=1S/C25H21N3O6S/c1-32-17-10-15(11-18(12-17)33-2)26-21(29)14-27-22-19-7-3-4-8-20(19)35-23(22)24(30)28(25(27)31)13-16-6-5-9-34-16/h3-12,23H,13-14H2,1-2H3/p+1
InChIKeyANOUWXKQJGZLCH-UHFFFAOYSA-O
XLogP3.37
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255378
N-(4-ethoxyphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxo-7aH-pyrazolo[4,3-d]pyrimidin-4-ium-4-yl]acetamide
CID 75973772
N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73452847
N-(3,5-dimethoxyphenyl)-2-[(4R)-3-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 41284981
N-(3,5-dimethoxyphenyl)-2-[(4S)-3-(furan-2-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 41284978
2-[benzyl(furan-2-ylmethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 55354188
(1R,5R,6R,7R)-N-(3,5-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98209855
N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73452854
2-(furan-2-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 1133386
N-(3,5-dimethoxyphenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
CID 139833837
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 78822926
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 73219732) is N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide is COc1cc(NC(=O)C[N+]2=C3c4ccccc4SC3C(=O)N(Cc3ccco3)C2=O)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is ANOUWXKQJGZLCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N3O6S/c1-32-17-10-15(11-18(12-17)33-2)26-21(29)14-27-22-19-7-3-4-8-20(19)35-23(22)24(30)28(25(27)31)13-16-6-5-9-34-16/h3-12,23H,13-14H2,1-2H3/p+1.
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 492.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 73219732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).