N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H25N3O4S3 — CID 3996271

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H25N3O4S3/c1-3-11-26-22(28)20-18(16-8-6-5-7-9-16)13-31-21(20)24-23(26)32-14-19(27)25(4-2)17-10-12-33(29,30)15-17/h3,5-9,13,17H,1,4,10-12,14-15H2,2H3
InChIKeyHCIFDIOGGWICKE-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.44
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 3996271) has the molecular formula C23H25N3O4S3 and a molecular weight of 503.67 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID3996271
Molecular FormulaC23H25N3O4S3
Molecular Weight503.67 g/mol
Exact Mass503.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C23H25N3O4S3/c1-3-11-26-22(28)20-18(16-8-6-5-7-9-16)13-31-21(20)24-23(26)32-14-19(27)25(4-2)17-10-12-33(29,30)15-17/h3,5-9,13,17H,1,4,10-12,14-15H2,2H3
InChIKeyHCIFDIOGGWICKE-UHFFFAOYSA-N
XLogP3.44
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 3996271) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is HCIFDIOGGWICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S3/c1-3-11-26-22(28)20-18(16-8-6-5-7-9-16)13-31-21(20)24-23(26)32-14-19(27)25(4-2)17-10-12-33(29,30)15-17/h3,5-9,13,17H,1,4,10-12,14-15H2,2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 503.67 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3996271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).