2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one

C26H31N3O4S — CID 136930848

IUPAC2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCc1scc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccc(C(C)(C)O)cc4)CC3)nc12
InChIInChI=1S/C26H31N3O4S/c1-16-23-20(15-34-16)25(32)28-21(27-23)5-4-6-22(30)29-13-11-18(12-14-29)24(31)17-7-9-19(10-8-17)26(2,3)33/h7-10,15,18,33H,4-6,11-14H2,1-3H3,(H,27,28,32)
InChIKeyMJGFPFGWBFBFLS-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one

2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136930848) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136930848
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCc1scc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccc(C(C)(C)O)cc4)CC3)nc12
InChIInChI=1S/C26H31N3O4S/c1-16-23-20(15-34-16)25(32)28-21(27-23)5-4-6-22(30)29-13-11-18(12-14-29)24(31)17-7-9-19(10-8-17)26(2,3)33/h7-10,15,18,33H,4-6,11-14H2,1-3H3,(H,27,28,32)
InChIKeyMJGFPFGWBFBFLS-UHFFFAOYSA-N
XLogP3.96
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one (CID 136930848) is 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one is Cc1scc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccc(C(C)(C)O)cc4)CC3)nc12.
What is the InChIKey of 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is MJGFPFGWBFBFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-16-23-20(15-34-16)25(32)28-21(27-23)5-4-6-22(30)29-13-11-18(12-14-29)24(31)17-7-9-19(10-8-17)26(2,3)33/h7-10,15,18,33H,4-6,11-14H2,1-3H3,(H,27,28,32).
What are the key properties of 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one?
2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 481.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136930848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).