2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C23H26N4O4S2 — CID 55646196

IUPAC2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCN(C(=O)c4ccccc4O)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H26N4O4S2/c1-13-14(2)33-21-19(13)20(29)24-18(25-21)12-32-15(3)22(30)26-8-10-27(11-9-26)23(31)16-6-4-5-7-17(16)28/h4-7,15,28H,8-12H2,1-3H3,(H,24,25,29)
InChIKeyAOFWVZFIEKYEQM-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.91
Rot. Bonds5

About 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55646196) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55646196
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCN(C(=O)c4ccccc4O)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H26N4O4S2/c1-13-14(2)33-21-19(13)20(29)24-18(25-21)12-32-15(3)22(30)26-8-10-27(11-9-26)23(31)16-6-4-5-7-17(16)28/h4-7,15,28H,8-12H2,1-3H3,(H,24,25,29)
InChIKeyAOFWVZFIEKYEQM-UHFFFAOYSA-N
XLogP2.91
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-hydroxybenzohydrazide
CID 18109114
2-[[1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 56512152
2-[[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24542066
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
2-[[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46589882
5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55329711
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
CID 46653030
2-[[1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46699938
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 46543349

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 55646196) is 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSC(C)C(=O)N3CCN(C(=O)c4ccccc4O)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AOFWVZFIEKYEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-13-14(2)33-21-19(13)20(29)24-18(25-21)12-32-15(3)22(30)26-8-10-27(11-9-26)23(31)16-6-4-5-7-17(16)28/h4-7,15,28H,8-12H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 486.62 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55646196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).