6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C22H24N4O4S2 — CID 2410253

IUPAC6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C22H24N4O4S2/c1-3-7-26-20(28)16-13-15(4-2)32-19(16)23-22(26)31-14-18(27)24-8-10-25(11-9-24)21(29)17-6-5-12-30-17/h3,5-6,12-13H,1,4,7-11,14H2,2H3
InChIKeyBICHBVJILGDAEU-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.88
Rot. Bonds7

About 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2410253) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2410253
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C22H24N4O4S2/c1-3-7-26-20(28)16-13-15(4-2)32-19(16)23-22(26)31-14-18(27)24-8-10-25(11-9-24)21(29)17-6-5-12-30-17/h3,5-6,12-13H,1,4,7-11,14H2,2H3
InChIKeyBICHBVJILGDAEU-UHFFFAOYSA-N
XLogP2.88
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2410253) is 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O.
What is the InChIKey of 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BICHBVJILGDAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-3-7-26-20(28)16-13-15(4-2)32-19(16)23-22(26)31-14-18(27)24-8-10-25(11-9-24)21(29)17-6-5-12-30-17/h3,5-6,12-13H,1,4,7-11,14H2,2H3.
What are the key properties of 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 472.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2410253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).