2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide

C28H29N5O2S2 — CID 59763719

IUPAC2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(SCC(=O)Nc3ccccc3)nc2s1
InChIInChI=1S/C28H29N5O2S2/c1-2-22-18-23-26(33-15-13-32(14-16-33)25(35)17-20-9-5-3-6-10-20)30-28(31-27(23)37-22)36-19-24(34)29-21-11-7-4-8-12-21/h3-12,18H,2,13-17,19H2,1H3,(H,29,34)
InChIKeyUUZAACFTZSFURU-UHFFFAOYSA-N
MW531.71 g/mol
LogP4.88
Rot. Bonds8

About 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide

2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 59763719) has the molecular formula C28H29N5O2S2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID59763719
Molecular FormulaC28H29N5O2S2
Molecular Weight531.71 g/mol
Exact Mass531.18
IUPAC Name2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(SCC(=O)Nc3ccccc3)nc2s1
InChIInChI=1S/C28H29N5O2S2/c1-2-22-18-23-26(33-15-13-32(14-16-33)25(35)17-20-9-5-3-6-10-20)30-28(31-27(23)37-22)36-19-24(34)29-21-11-7-4-8-12-21/h3-12,18H,2,13-17,19H2,1H3,(H,29,34)
InChIKeyUUZAACFTZSFURU-UHFFFAOYSA-N
XLogP4.88
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.71
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 6539978
CID 6539978
CID 6540006
CID 6540006
CID 6540007
CID 6540007
CID 6540010
CID 6540010
CID 4137406
CID 4137406
CID 6540008
CID 6540008
CID 6539969
CID 6539969
CID 25023775
CID 25023775
CID 127025790
CID 127025790
CID 4557525
CID 4557525
CID 9969173
CID 9969173
CID 10088984
CID 10088984

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide (CID 59763719) is 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide is CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(SCC(=O)Nc3ccccc3)nc2s1.
What is the InChIKey of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is UUZAACFTZSFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S2/c1-2-22-18-23-26(33-15-13-32(14-16-33)25(35)17-20-9-5-3-6-10-20)30-28(31-27(23)37-22)36-19-24(34)29-21-11-7-4-8-12-21/h3-12,18H,2,13-17,19H2,1H3,(H,29,34).
What are the key properties of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 531.71 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 59763719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).