N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C22H23N3O3S2 — CID 2938568

IUPACN-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H23N3O3S2/c1-2-10-25-21(27)19-17(15-7-4-3-5-8-15)13-29-20(19)24-22(25)30-14-18(26)23-12-16-9-6-11-28-16/h2-5,7-8,13,16H,1,6,9-12,14H2,(H,23,26)
InChIKeyXLWMQMRZWWGWGW-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.70
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2938568) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID2938568
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H23N3O3S2/c1-2-10-25-21(27)19-17(15-7-4-3-5-8-15)13-29-20(19)24-22(25)30-14-18(26)23-12-16-9-6-11-28-16/h2-5,7-8,13,16H,1,6,9-12,14H2,(H,23,26)
InChIKeyXLWMQMRZWWGWGW-UHFFFAOYSA-N
XLogP3.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.70
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-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2938568) is N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is XLWMQMRZWWGWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-2-10-25-21(27)19-17(15-7-4-3-5-8-15)13-29-20(19)24-22(25)30-14-18(26)23-12-16-9-6-11-28-16/h2-5,7-8,13,16H,1,6,9-12,14H2,(H,23,26).
What are the key properties of N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 441.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2938568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).