N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C19H18ClN3O2S2 — CID 1315313

IUPACN-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(CC)cc2c1=O
InChIInChI=1S/C19H18ClN3O2S2/c1-3-9-23-18(25)13-10-12(4-2)27-17(13)22-19(23)26-11-16(24)21-15-8-6-5-7-14(15)20/h3,5-8,10H,1,4,9,11H2,2H3,(H,21,24)
InChIKeyQULBZNXXOJRZHI-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.59
Rot. Bonds7

About N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 1315313) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID1315313
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC NameN-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(CC)cc2c1=O
InChIInChI=1S/C19H18ClN3O2S2/c1-3-9-23-18(25)13-10-12(4-2)27-17(13)22-19(23)26-11-16(24)21-15-8-6-5-7-14(15)20/h3,5-8,10H,1,4,9,11H2,2H3,(H,21,24)
InChIKeyQULBZNXXOJRZHI-UHFFFAOYSA-N
XLogP4.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 1315313) is N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(CC)cc2c1=O.
What is the InChIKey of N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is QULBZNXXOJRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-3-9-23-18(25)13-10-12(4-2)27-17(13)22-19(23)26-11-16(24)21-15-8-6-5-7-14(15)20/h3,5-8,10H,1,4,9,11H2,2H3,(H,21,24).
What are the key properties of N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 419.96 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1315313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).