N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C19H21N3O2S3 — CID 7963000

IUPACN-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCCCC)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H21N3O2S3/c1-3-5-8-20-15(23)12-27-19-21-17-16(18(24)22(19)9-4-2)13(11-26-17)14-7-6-10-25-14/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,20,23)
InChIKeyZXTVAFXUAYMUTA-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.38
Rot. Bonds9

About N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 7963000) has the molecular formula C19H21N3O2S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID7963000
Molecular FormulaC19H21N3O2S3
Molecular Weight419.60 g/mol
Exact Mass419.08
IUPAC NameN-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCCCC)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H21N3O2S3/c1-3-5-8-20-15(23)12-27-19-21-17-16(18(24)22(19)9-4-2)13(11-26-17)14-7-6-10-25-14/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,20,23)
InChIKeyZXTVAFXUAYMUTA-UHFFFAOYSA-N
XLogP4.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 7743810
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239086
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
CID 8809719
N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 78734377
3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 25345034
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4821340
N-cyclopentyl-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7363940

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 7963000) is N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ZXTVAFXUAYMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S3/c1-3-5-8-20-15(23)12-27-19-21-17-16(18(24)22(19)9-4-2)13(11-26-17)14-7-6-10-25-14/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,20,23).
What are the key properties of N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 419.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7963000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).