2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C22H26N4O3S2 — CID 1325022

IUPAC2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3CCN(CCO)CC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H26N4O3S2/c1-15-16(2)31-20-19(15)21(29)26(17-6-4-3-5-7-17)22(23-20)30-14-18(28)25-10-8-24(9-11-25)12-13-27/h3-7,27H,8-14H2,1-2H3
InChIKeyKOUPZHOTADNMHU-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.29
Rot. Bonds6

About 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1325022) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID1325022
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3CCN(CCO)CC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H26N4O3S2/c1-15-16(2)31-20-19(15)21(29)26(17-6-4-3-5-7-17)22(23-20)30-14-18(28)25-10-8-24(9-11-25)12-13-27/h3-7,27H,8-14H2,1-2H3
InChIKeyKOUPZHOTADNMHU-UHFFFAOYSA-N
XLogP2.29
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 1325022) is 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KOUPZHOTADNMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-15-16(2)31-20-19(15)21(29)26(17-6-4-3-5-7-17)22(23-20)30-14-18(28)25-10-8-24(9-11-25)12-13-27/h3-7,27H,8-14H2,1-2H3.
What are the key properties of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 458.61 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1325022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).