2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C21H26N4O3S2 — CID 87717984

IUPAC2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESC#CCCCCC(=O)N1CCN(c2nc(SCC(=O)O)nc3sc(CC)cc23)CC1
InChIInChI=1S/C21H26N4O3S2/c1-3-5-6-7-8-17(26)24-9-11-25(12-10-24)19-16-13-15(4-2)30-20(16)23-21(22-19)29-14-18(27)28/h1,13H,4-12,14H2,2H3,(H,27,28)
InChIKeyHOZOPGNXLLKADU-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.27
Rot. Bonds9

About 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 87717984) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID87717984
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESC#CCCCCC(=O)N1CCN(c2nc(SCC(=O)O)nc3sc(CC)cc23)CC1
InChIInChI=1S/C21H26N4O3S2/c1-3-5-6-7-8-17(26)24-9-11-25(12-10-24)19-16-13-15(4-2)30-20(16)23-21(22-19)29-14-18(27)28/h1,13H,4-12,14H2,2H3,(H,27,28)
InChIKeyHOZOPGNXLLKADU-UHFFFAOYSA-N
XLogP3.27
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 87717984) is 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is C#CCCCCC(=O)N1CCN(c2nc(SCC(=O)O)nc3sc(CC)cc23)CC1.
What is the InChIKey of 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is HOZOPGNXLLKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-3-5-6-7-8-17(26)24-9-11-25(12-10-24)19-16-13-15(4-2)30-20(16)23-21(22-19)29-14-18(27)28/h1,13H,4-12,14H2,2H3,(H,27,28).
What are the key properties of 2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[6-ethyl-4-(4-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 446.60 g/mol, XLogP of 3.27, 9 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-hept-6-ynoylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 87717984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).