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

C22H19N3O2S3 — CID 1189862

IUPACN-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H19N3O2S3/c1-2-10-25-21(27)19-16(17-9-6-11-28-17)13-29-20(19)24-22(25)30-14-18(26)23-12-15-7-4-3-5-8-15/h2-9,11,13H,1,10,12,14H2,(H,23,26)
InChIKeyYOCLNUVKXRWGHO-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.78
Rot. Bonds8

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

N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 1189862) has the molecular formula C22H19N3O2S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID1189862
Molecular FormulaC22H19N3O2S3
Molecular Weight453.61 g/mol
Exact Mass453.06
IUPAC NameN-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H19N3O2S3/c1-2-10-25-21(27)19-16(17-9-6-11-28-17)13-29-20(19)24-22(25)30-14-18(26)23-12-15-7-4-3-5-8-15/h2-9,11,13H,1,10,12,14H2,(H,23,26)
InChIKeyYOCLNUVKXRWGHO-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 1189862) is N-benzyl-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-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is YOCLNUVKXRWGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S3/c1-2-10-25-21(27)19-16(17-9-6-11-28-17)13-29-20(19)24-22(25)30-14-18(26)23-12-15-7-4-3-5-8-15/h2-9,11,13H,1,10,12,14H2,(H,23,26).
What are the key properties of N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 453.61 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1189862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).