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

C18H22N3O3S2+ — CID 75285847

IUPACN-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[N+]1=C2C=CSC2C(=O)N(CCc2cccs2)C1=O
InChIInChI=1S/C18H21N3O3S2/c1-2-3-8-19-15(22)12-21-14-7-11-26-16(14)17(23)20(18(21)24)9-6-13-5-4-10-25-13/h4-5,7,10-11,16H,2-3,6,8-9,12H2,1H3/p+1
InChIKeyCFXFWFIDQYPTGJ-UHFFFAOYSA-O
MW392.53 g/mol
LogP2.25
Rot. Bonds8

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

N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75285847) has the molecular formula C18H22N3O3S2+ and a molecular weight of 392.53 g/mol. Its IUPAC name is N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75285847
Molecular FormulaC18H22N3O3S2+
Molecular Weight392.53 g/mol
Exact Mass392.11
IUPAC NameN-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[N+]1=C2C=CSC2C(=O)N(CCc2cccs2)C1=O
InChIInChI=1S/C18H21N3O3S2/c1-2-3-8-19-15(22)12-21-14-7-11-26-16(14)17(23)20(18(21)24)9-6-13-5-4-10-25-13/h4-5,7,10-11,16H,2-3,6,8-9,12H2,1H3/p+1
InChIKeyCFXFWFIDQYPTGJ-UHFFFAOYSA-O
XLogP2.25
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 75255558
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 75255985
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 75256009
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
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
2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 28581004
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)acetamide
CID 47207166
N-butyl-2-(1-thiophen-2-ylpropan-2-ylamino)acetamide
CID 60765676
N-methyl-2-[[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]acetamide
CID 8772566
2-(cyclopropylmethylamino)-N-(2-thiophen-2-ylethyl)acetamide;hydrochloride
CID 119687934
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75285847) is N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CCCCNC(=O)C[N+]1=C2C=CSC2C(=O)N(CCc2cccs2)C1=O.
What is the InChIKey of N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is CFXFWFIDQYPTGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3S2/c1-2-3-8-19-15(22)12-21-14-7-11-26-16(14)17(23)20(18(21)24)9-6-13-5-4-10-25-13/h4-5,7,10-11,16H,2-3,6,8-9,12H2,1H3/p+1.
What are the key properties of N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 392.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75285847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).