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

C23H27N5O2S2 — CID 91562672

IUPAC2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(SC(C)C(N)=O)nc2s1
InChIInChI=1S/C23H27N5O2S2/c1-3-17-14-18-21(25-23(26-22(18)32-17)31-15(2)20(24)30)28-11-9-27(10-12-28)19(29)13-16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H2,24,30)
InChIKeyMZGMLCUULGDEJF-UHFFFAOYSA-N
MW469.64 g/mol
LogP3.11
Rot. Bonds7

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

2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 91562672) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID91562672
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC Name2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(SC(C)C(N)=O)nc2s1
InChIInChI=1S/C23H27N5O2S2/c1-3-17-14-18-21(25-23(26-22(18)32-17)31-15(2)20(24)30)28-11-9-27(10-12-28)19(29)13-16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H2,24,30)
InChIKeyMZGMLCUULGDEJF-UHFFFAOYSA-N
XLogP3.11
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950156
1-[4-[6-ethyl-2-(furan-2-ylmethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950157
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760
[4-(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91964872
2-[6-ethyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 69161209
methyl 2-[6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763764
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763727
methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
CID 59763802
2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 87717984

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]sulfanylpropanamide?
The IUPAC name of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 91562672) is 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(SC(C)C(N)=O)nc2s1.
What is the InChIKey of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is MZGMLCUULGDEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-3-17-14-18-21(25-23(26-22(18)32-17)31-15(2)20(24)30)28-11-9-27(10-12-28)19(29)13-16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H2,24,30).
What are the key properties of 2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 469.64 g/mol, XLogP of 3.11, 7 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]sulfanylpropanamide is sourced from PubChem (CID 91562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).