N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

C16H17N3O2S — CID 95920755

IUPACN-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCCCNC(=O)Cn1cnc2c(sc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O2S/c1-2-3-8-17-13(20)9-19-10-18-14-11-6-4-5-7-12(11)22-15(14)16(19)21/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)
InChIKeySTNXRPISNXKBGT-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.53
Rot. Bonds5

About N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide

N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 95920755) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID95920755
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCCCNC(=O)Cn1cnc2c(sc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O2S/c1-2-3-8-17-13(20)9-19-10-18-14-11-6-4-5-7-12(11)22-15(14)16(19)21/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)
InChIKeySTNXRPISNXKBGT-UHFFFAOYSA-N
XLogP2.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)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-(4-oxoquinazolin-3-yl)acetamide
CID 2286297
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-pentylacetamide
CID 8626062
N-butyl-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 51582557
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
N-(2,6-dimethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 27373046
N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
N-hexyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29445219
N-[3-(N-ethylanilino)propyl]-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525555
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 50773524
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 95920755) is N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is CCCCNC(=O)Cn1cnc2c(sc3ccccc32)c1=O.
What is the InChIKey of N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is STNXRPISNXKBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-3-8-17-13(20)9-19-10-18-14-11-6-4-5-7-12(11)22-15(14)16(19)21/h4-7,10H,2-3,8-9H2,1H3,(H,17,20).
What are the key properties of N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 315.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 95920755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).