1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C18H22N4O2S2 — CID 17431173

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)c2c1C
InChIInChI=1S/C18H22N4O2S2/c1-11-12(2)26-17-15(11)16(19-10-20-17)25-9-14(23)21-5-7-22(8-6-21)18(24)13-3-4-13/h10,13H,3-9H2,1-2H3
InChIKeyILZFHQZDWOEWSB-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.48
Rot. Bonds4

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 17431173) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID17431173
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)c2c1C
InChIInChI=1S/C18H22N4O2S2/c1-11-12(2)26-17-15(11)16(19-10-20-17)25-9-14(23)21-5-7-22(8-6-21)18(24)13-3-4-13/h10,13H,3-9H2,1-2H3
InChIKeyILZFHQZDWOEWSB-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 26757221
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27231440
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119472781
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 75454798
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212273
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-piperidin-4-ylacetamide
CID 119389402
1-(azepan-1-yl)-2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1466876
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3137198
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119389401

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 17431173) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)c2c1C.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is ILZFHQZDWOEWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-11-12(2)26-17-15(11)16(19-10-20-17)25-9-14(23)21-5-7-22(8-6-21)18(24)13-3-4-13/h10,13H,3-9H2,1-2H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 390.53 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 17431173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).