2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide

C19H21ClN3O3S+ — CID 75255928

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)NCc2ccccc2Cl)C1=O
InChIInChI=1S/C19H20ClN3O3S/c1-2-3-9-22-18(25)17-15(8-10-27-17)23(19(22)26)12-16(24)21-11-13-6-4-5-7-14(13)20/h4-8,10,17H,2-3,9,11-12H2,1H3/p+1
InChIKeyYZAKZAGJOMPPNB-UHFFFAOYSA-O
MW406.92 g/mol
LogP2.80
Rot. Bonds7

About 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 75255928) has the molecular formula C19H21ClN3O3S+ and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID75255928
Molecular FormulaC19H21ClN3O3S+
Molecular Weight406.92 g/mol
Exact Mass406.10
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)NCc2ccccc2Cl)C1=O
InChIInChI=1S/C19H20ClN3O3S/c1-2-3-9-22-18(25)17-15(8-10-27-17)23(19(22)26)12-16(24)21-11-13-6-4-5-7-14(13)20/h4-8,10,17H,2-3,9,11-12H2,1H3/p+1
InChIKeyYZAKZAGJOMPPNB-UHFFFAOYSA-O
XLogP2.80
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide 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

N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75285847
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 75256026
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide
CID 75255971
N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide
CID 73328961
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl)propanamide
CID 73453056
N-[(2-chlorophenyl)methyl]-2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)acetamide
CID 18097267
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
N-[(2-chlorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190221
1-butyl-5-chloro-N-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 9209718
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide (CID 75255928) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide is CCCCN1C(=O)C2SC=CC2=[N+](CC(=O)NCc2ccccc2Cl)C1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is YZAKZAGJOMPPNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-3-9-22-18(25)17-15(8-10-27-17)23(19(22)26)12-16(24)21-11-13-6-4-5-7-14(13)20/h4-8,10,17H,2-3,9,11-12H2,1H3/p+1.
What are the key properties of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 406.92 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 75255928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).