1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione

C26H32N4O2S — CID 142220406

IUPAC1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione
SMILESCCC1=CC=C(C(=O)CCCC(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)C=CC1
InChIInChI=1S/C26H32N4O2S/c1-3-19-7-5-8-20(12-11-19)23(31)9-6-10-24(32)29-13-15-30(16-14-29)25-22-17-21(4-2)33-26(22)28-18-27-25/h5,8,11-12,17-18H,3-4,6-7,9-10,13-16H2,1-2H3
InChIKeyPLGNFDULXHCMTQ-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.86
Rot. Bonds8

About 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione

1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione (PubChem CID 142220406) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione
PubChem CID142220406
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione
SMILESCCC1=CC=C(C(=O)CCCC(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)C=CC1
InChIInChI=1S/C26H32N4O2S/c1-3-19-7-5-8-20(12-11-19)23(31)9-6-10-24(32)29-13-15-30(16-14-29)25-22-17-21(4-2)33-26(22)28-18-27-25/h5,8,11-12,17-18H,3-4,6-7,9-10,13-16H2,1-2H3
InChIKeyPLGNFDULXHCMTQ-UHFFFAOYSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione (CID 142220406) is 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione is CCC1=CC=C(C(=O)CCCC(=O)N2CCN(c3ncnc4sc(CC)cc34)CC2)C=CC1.
What is the InChIKey of 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione?
The InChIKey is PLGNFDULXHCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-3-19-7-5-8-20(12-11-19)23(31)9-6-10-24(32)29-13-15-30(16-14-29)25-22-17-21(4-2)33-26(22)28-18-27-25/h5,8,11-12,17-18H,3-4,6-7,9-10,13-16H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione?
1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione has a molecular weight of 464.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 142220406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).