2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C27H28N4O2S — CID 30622982

IUPAC2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C27H28N4O2S/c1-18(25-28-26(32)24-22(17-34-27(24)29-25)20-5-3-2-4-6-20)31-12-10-30(11-13-31)16-19-7-8-23-21(15-19)9-14-33-23/h2-8,15,17-18H,9-14,16H2,1H3,(H,28,29,32)/t18-/m1/s1
InChIKeyOMHIXOUITNWUIZ-GOSISDBHSA-N
MW472.61 g/mol
LogP4.47
Rot. Bonds5

About 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 30622982) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID30622982
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C27H28N4O2S/c1-18(25-28-26(32)24-22(17-34-27(24)29-25)20-5-3-2-4-6-20)31-12-10-30(11-13-31)16-19-7-8-23-21(15-19)9-14-33-23/h2-8,15,17-18H,9-14,16H2,1H3,(H,28,29,32)/t18-/m1/s1
InChIKeyOMHIXOUITNWUIZ-GOSISDBHSA-N
XLogP4.47
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 30721663
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 17409854
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871
2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868698
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9127313
[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 56516463
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 37314461
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9127121
1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611326

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 30622982) is 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OMHIXOUITNWUIZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-18(25-28-26(32)24-22(17-34-27(24)29-25)20-5-3-2-4-6-20)31-12-10-30(11-13-31)16-19-7-8-23-21(15-19)9-14-33-23/h2-8,15,17-18H,9-14,16H2,1H3,(H,28,29,32)/t18-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30622982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).