6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C26H23N5O4S3 — CID 164617315

IUPAC6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)cc23)CC1
InChIInChI=1S/C26H23N5O4S3/c1-2-37(32,33)30-14-12-29(13-15-30)25-21-16-24(36-26(21)28-18-27-25)22-17-31(23-11-7-6-10-20(22)23)38(34,35)19-8-4-3-5-9-19/h2-11,16-18H,1,12-15H2
InChIKeyBPKFVAKAWGTICG-UHFFFAOYSA-N
MW565.70 g/mol
LogP4.15
Rot. Bonds6

About 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine

6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 164617315) has the molecular formula C26H23N5O4S3 and a molecular weight of 565.70 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID164617315
Molecular FormulaC26H23N5O4S3
Molecular Weight565.70 g/mol
Exact Mass565.09
IUPAC Name6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)cc23)CC1
InChIInChI=1S/C26H23N5O4S3/c1-2-37(32,33)30-14-12-29(13-15-30)25-21-16-24(36-26(21)28-18-27-25)22-17-31(23-11-7-6-10-20(22)23)38(34,35)19-8-4-3-5-9-19/h2-11,16-18H,1,12-15H2
InChIKeyBPKFVAKAWGTICG-UHFFFAOYSA-N
XLogP4.15
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine 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 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 164617315) is 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine is C=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)cc23)CC1.
What is the InChIKey of 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is BPKFVAKAWGTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S3/c1-2-37(32,33)30-14-12-29(13-15-30)25-21-16-24(36-26(21)28-18-27-25)22-17-31(23-11-7-6-10-20(22)23)38(34,35)19-8-4-3-5-9-19/h2-11,16-18H,1,12-15H2.
What are the key properties of 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 565.70 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164617315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).