5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H22N4OS — CID 2087845

IUPAC5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C23H22N4OS/c28-22-21-19(17-7-3-1-4-8-17)16-29-23(21)25-20(24-22)15-26-11-13-27(14-12-26)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H,24,25,28)
InChIKeyRTWLBIQYRTXYDQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.97
Rot. Bonds4

About 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2087845) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2087845
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C23H22N4OS/c28-22-21-19(17-7-3-1-4-8-17)16-29-23(21)25-20(24-22)15-26-11-13-27(14-12-26)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H,24,25,28)
InChIKeyRTWLBIQYRTXYDQ-UHFFFAOYSA-N
XLogP3.97
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
CID 1150683
Benzothienopyrimidinone deriv., 17b
CID 135927977
2-(morpholin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2096690
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-[5-(4-Methylpiperazine-1-Carbonyl)[1,1'-Biphenyl]-2-Yl]-4-Oxo-3,4-Dihydrothieno[3,2-D]pyrimidine-7-Carboxamide
CID 135567179
Benzothienopyrimidinone deriv., 14n
CID 135927925
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
4-methyl-2-oxo-N-(4-propan-2-ylphenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 16017914
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 155516399
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-(ethylsulfanyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1118016

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2087845) is 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RTWLBIQYRTXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c28-22-21-19(17-7-3-1-4-8-17)16-29-23(21)25-20(24-22)15-26-11-13-27(14-12-26)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H,24,25,28).
What are the key properties of 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2087845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).