N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C20H21N3O3S2 — CID 2089750

IUPACN-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C20H21N3O3S2/c1-2-9-23-19(25)17-14(15-8-5-10-26-15)11-27-18(17)22-20(23)28-12-16(24)21-13-6-3-4-7-13/h2,5,8,10-11,13H,1,3-4,6-7,9,12H2,(H,21,24)
InChIKeyQHCNJZJOMWELFP-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.05
Rot. Bonds7

About N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2089750) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID2089750
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C20H21N3O3S2/c1-2-9-23-19(25)17-14(15-8-5-10-26-15)11-27-18(17)22-20(23)28-12-16(24)21-13-6-3-4-7-13/h2,5,8,10-11,13H,1,3-4,6-7,9,12H2,(H,21,24)
InChIKeyQHCNJZJOMWELFP-UHFFFAOYSA-N
XLogP4.05
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 2089750) is N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QHCNJZJOMWELFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-2-9-23-19(25)17-14(15-8-5-10-26-15)11-27-18(17)22-20(23)28-12-16(24)21-13-6-3-4-7-13/h2,5,8,10-11,13H,1,3-4,6-7,9,12H2,(H,21,24).
What are the key properties of N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 415.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2089750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).