2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C19H20N4O3S2 — CID 650703

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIInChI=1S/C19H20N4O3S2/c1-12-13(2)28-18-16(12)17(20-11-21-18)27-10-15(24)22-5-7-23(8-6-22)19(25)14-4-3-9-26-14/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyGBNBUVHNJXEXDE-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.98
Rot. Bonds4

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 650703) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID650703
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIInChI=1S/C19H20N4O3S2/c1-12-13(2)28-18-16(12)17(20-11-21-18)27-10-15(24)22-5-7-23(8-6-22)19(25)14-4-3-9-26-14/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyGBNBUVHNJXEXDE-UHFFFAOYSA-N
XLogP2.98
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 650703) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GBNBUVHNJXEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-12-13(2)28-18-16(12)17(20-11-21-18)27-10-15(24)22-5-7-23(8-6-22)19(25)14-4-3-9-26-14/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 650703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).