1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C20H22N4O3S2 — CID 644575

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H22N4O3S2/c1-12-13(2)29-19-17(12)18(21-14(3)22-19)28-11-16(25)23-6-8-24(9-7-23)20(26)15-5-4-10-27-15/h4-5,10H,6-9,11H2,1-3H3
InChIKeyVMYMDWBASRCQEU-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 644575) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID644575
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H22N4O3S2/c1-12-13(2)29-19-17(12)18(21-14(3)22-19)28-11-16(25)23-6-8-24(9-7-23)20(26)15-5-4-10-27-15/h4-5,10H,6-9,11H2,1-3H3
InChIKeyVMYMDWBASRCQEU-UHFFFAOYSA-N
XLogP3.29
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 644575) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is VMYMDWBASRCQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-12-13(2)29-19-17(12)18(21-14(3)22-19)28-11-16(25)23-6-8-24(9-7-23)20(26)15-5-4-10-27-15/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 430.56 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 644575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).