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

C19H23N3O2S2 — CID 55373822

IUPACN-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)C2=CCCCC2)nc2sccc2c1=O
InChIInChI=1S/C19H23N3O2S2/c1-3-11-22-18(24)15-10-12-25-17(15)20-19(22)26-13-16(23)21(4-2)14-8-6-5-7-9-14/h3,8,10,12H,1,4-7,9,11,13H2,2H3
InChIKeySMAKFIXRTNKBOI-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.04
Rot. Bonds7

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

N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 55373822) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID55373822
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC NameN-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)C2=CCCCC2)nc2sccc2c1=O
InChIInChI=1S/C19H23N3O2S2/c1-3-11-22-18(24)15-10-12-25-17(15)20-19(22)26-13-16(23)21(4-2)14-8-6-5-7-9-14/h3,8,10,12H,1,4-7,9,11,13H2,2H3
InChIKeySMAKFIXRTNKBOI-UHFFFAOYSA-N
XLogP4.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
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-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 55373822) is N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N(CC)C2=CCCCC2)nc2sccc2c1=O.
What is the InChIKey of N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SMAKFIXRTNKBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-3-11-22-18(24)15-10-12-25-17(15)20-19(22)26-13-16(23)21(4-2)14-8-6-5-7-9-14/h3,8,10,12H,1,4-7,9,11,13H2,2H3.
What are the key properties of N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 389.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 55373822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).