N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C17H21N3O2S2 — CID 8852360

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)NCCC2=CCCCC2)nc2sccc2c1=O
InChIInChI=1S/C17H21N3O2S2/c1-20-16(22)13-8-10-23-15(13)19-17(20)24-11-14(21)18-9-7-12-5-3-2-4-6-12/h5,8,10H,2-4,6-7,9,11H2,1H3,(H,18,21)
InChIKeyOISBTKJLSQGKDN-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.09
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 8852360) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID8852360
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)NCCC2=CCCCC2)nc2sccc2c1=O
InChIInChI=1S/C17H21N3O2S2/c1-20-16(22)13-8-10-23-15(13)19-17(20)24-11-14(21)18-9-7-12-5-3-2-4-6-12/h5,8,10H,2-4,6-7,9,11H2,1H3,(H,18,21)
InChIKeyOISBTKJLSQGKDN-UHFFFAOYSA-N
XLogP3.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.09
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-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 8852360) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)NCCC2=CCCCC2)nc2sccc2c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is OISBTKJLSQGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-20-16(22)13-8-10-23-15(13)19-17(20)24-11-14(21)18-9-7-12-5-3-2-4-6-12/h5,8,10H,2-4,6-7,9,11H2,1H3,(H,18,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 363.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8852360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).