5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C23H20N6O2S2 — CID 55988290

IUPAC5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C23H20N6O2S2/c30-33(31,19-13-25-21-17(19)7-4-8-24-21)29-11-9-28(10-12-29)22-20-18(16-5-2-1-3-6-16)14-32-23(20)27-15-26-22/h1-8,13-15H,9-12H2,(H,24,25)
InChIKeyIAUBIAGLVBRXHK-UHFFFAOYSA-N
MW476.59 g/mol
LogP3.75
Rot. Bonds4

About 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 55988290) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID55988290
Molecular FormulaC23H20N6O2S2
Molecular Weight476.59 g/mol
Exact Mass476.11
IUPAC Name5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C23H20N6O2S2/c30-33(31,19-13-25-21-17(19)7-4-8-24-21)29-11-9-28(10-12-29)22-20-18(16-5-2-1-3-6-16)14-32-23(20)27-15-26-22/h1-8,13-15H,9-12H2,(H,24,25)
InChIKeyIAUBIAGLVBRXHK-UHFFFAOYSA-N
XLogP3.75
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 55988290) is 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is O=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is IAUBIAGLVBRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c30-33(31,19-13-25-21-17(19)7-4-8-24-21)29-11-9-28(10-12-29)22-20-18(16-5-2-1-3-6-16)14-32-23(20)27-15-26-22/h1-8,13-15H,9-12H2,(H,24,25).
What are the key properties of 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 476.59 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 55988290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).