1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C25H24N4O2S2 — CID 1176294

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C25H24N4O2S2/c1-31-21-10-6-5-9-20(21)28-11-13-29(14-12-28)22(30)16-33-25-23-19(18-7-3-2-4-8-18)15-32-24(23)26-17-27-25/h2-10,15,17H,11-14,16H2,1H3
InChIKeyOQNTXHAQGJXHRX-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1176294) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1176294
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C25H24N4O2S2/c1-31-21-10-6-5-9-20(21)28-11-13-29(14-12-28)22(30)16-33-25-23-19(18-7-3-2-4-8-18)15-32-24(23)26-17-27-25/h2-10,15,17H,11-14,16H2,1H3
InChIKeyOQNTXHAQGJXHRX-UHFFFAOYSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27958065
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1191746
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 139006372
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 9267463
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42903956
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395851

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1176294) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is COc1ccccc1N1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is OQNTXHAQGJXHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-31-21-10-6-5-9-20(21)28-11-13-29(14-12-28)22(30)16-33-25-23-19(18-7-3-2-4-8-18)15-32-24(23)26-17-27-25/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 476.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1176294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).