N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide

C19H19N3O2S2 — CID 9106442

IUPACN-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide
SMILESC=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C19H19N3O2S2/c1-3-10-22-18(24)17-15(21-19(22)25-11-9-20-13(2)23)12-16(26-17)14-7-5-4-6-8-14/h3-8,12H,1,9-11H2,2H3,(H,20,23)
InChIKeyIXDGNSCZVUORMF-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.54
Rot. Bonds7

About N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide

N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide (PubChem CID 9106442) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide
PubChem CID9106442
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide
SMILESC=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C19H19N3O2S2/c1-3-10-22-18(24)17-15(21-19(22)25-11-9-20-13(2)23)12-16(26-17)14-7-5-4-6-8-14/h3-8,12H,1,9-11H2,2H3,(H,20,23)
InChIKeyIXDGNSCZVUORMF-UHFFFAOYSA-N
XLogP3.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide?
The IUPAC name of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide (CID 9106442) is N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide?
The canonical SMILES for N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide is C=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O.
What is the InChIKey of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide?
The InChIKey is IXDGNSCZVUORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-3-10-22-18(24)17-15(21-19(22)25-11-9-20-13(2)23)12-16(26-17)14-7-5-4-6-8-14/h3-8,12H,1,9-11H2,2H3,(H,20,23).
What are the key properties of N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide?
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide has a molecular weight of 385.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 9106442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).