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5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H27N5O2S2 — CID 55492743

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCN(Cc4cccnc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H27N5O2S2/c1-14-15(2)31-21-19(14)20(28)24-18(25-21)13-30-16(3)22(29)27-9-7-26(8-10-27)12-17-5-4-6-23-11-17/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,24,25,28)
InChIKeyWBQZLOJFAGGZNJ-UHFFFAOYSA-N
MW457.63 g/mol
LogP2.96
Rot. Bonds6

About 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55492743) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55492743
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC Name5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCN(Cc4cccnc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H27N5O2S2/c1-14-15(2)31-21-19(14)20(28)24-18(25-21)13-30-16(3)22(29)27-9-7-26(8-10-27)12-17-5-4-6-23-11-17/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,24,25,28)
InChIKeyWBQZLOJFAGGZNJ-UHFFFAOYSA-N
XLogP2.96
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 55492743) is 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSC(C)C(=O)N3CCN(Cc4cccnc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WBQZLOJFAGGZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-14-15(2)31-21-19(14)20(28)24-18(25-21)13-30-16(3)22(29)27-9-7-26(8-10-27)12-17-5-4-6-23-11-17/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,24,25,28).
What are the key properties of 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.63 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55492743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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