1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one

C41H48N10O2S2 — CID 68568435

IUPAC1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCN1CCN(c2ncnc3ccsc23)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C21H25N5OS.C20H23N5OS/c27-19-4-1-3-18-16(19)5-9-25(18)8-2-7-24-10-12-26(13-11-24)21-20-17(6-14-28-20)22-15-23-21;26-18-3-1-2-17-15(18)4-6-24(17)10-7-23-8-11-25(12-9-23)20-19-16(5-13-27-19)21-14-22-20/h5-6,9,14-15H,1-4,7-8,10-13H2;4-6,13-14H,1-3,7-12H2
InChIKeyBZLUPZOGFIDUMO-UHFFFAOYSA-N
MW777.04 g/mol
LogP6.06
Rot. Bonds9

About 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one

1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 68568435) has the molecular formula C41H48N10O2S2 and a molecular weight of 777.04 g/mol. Its IUPAC name is 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID68568435
Molecular FormulaC41H48N10O2S2
Molecular Weight777.04 g/mol
Exact Mass776.34
IUPAC Name1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCN1CCN(c2ncnc3ccsc23)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C21H25N5OS.C20H23N5OS/c27-19-4-1-3-18-16(19)5-9-25(18)8-2-7-24-10-12-26(13-11-24)21-20-17(6-14-28-20)22-15-23-21;26-18-3-1-2-17-15(18)4-6-24(17)10-7-23-8-11-25(12-9-23)20-19-16(5-13-27-19)21-14-22-20/h5-6,9,14-15H,1-4,7-8,10-13H2;4-6,13-14H,1-3,7-12H2
InChIKeyBZLUPZOGFIDUMO-UHFFFAOYSA-N
XLogP6.06
TPSA108.52 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.04
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one (CID 68568435) is 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCCN1CCN(c2ncnc3ccsc23)CC1.O=C1CCCc2c1ccn2CCN1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is BZLUPZOGFIDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS.C20H23N5OS/c27-19-4-1-3-18-16(19)5-9-25(18)8-2-7-24-10-12-26(13-11-24)21-20-17(6-14-28-20)22-15-23-21;26-18-3-1-2-17-15(18)4-6-24(17)10-7-23-8-11-25(12-9-23)20-19-16(5-13-27-19)21-14-22-20/h5-6,9,14-15H,1-4,7-8,10-13H2;4-6,13-14H,1-3,7-12H2.
What are the key properties of 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one?
1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 777.04 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 68568435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).