7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one

C23H21N5OS — CID 56803860

IUPAC7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCC1CC(=O)NCCN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C23H21N5OS/c1-15-13-19(29)25-11-12-28(15)22-20-17(16-7-3-2-4-8-16)14-30-23(20)27-21(26-22)18-9-5-6-10-24-18/h2-10,14-15H,11-13H2,1H3,(H,25,29)
InChIKeyXFLPMEQRNKDWQV-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.14
Rot. Bonds3

About 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one

7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 56803860) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID56803860
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCC1CC(=O)NCCN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C23H21N5OS/c1-15-13-19(29)25-11-12-28(15)22-20-17(16-7-3-2-4-8-16)14-30-23(20)27-21(26-22)18-9-5-6-10-24-18/h2-10,14-15H,11-13H2,1H3,(H,25,29)
InChIKeyXFLPMEQRNKDWQV-UHFFFAOYSA-N
XLogP4.14
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one (CID 56803860) is 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one is CC1CC(=O)NCCN1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is XFLPMEQRNKDWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-13-19(29)25-11-12-28(15)22-20-17(16-7-3-2-4-8-16)14-30-23(20)27-21(26-22)18-9-5-6-10-24-18/h2-10,14-15H,11-13H2,1H3,(H,25,29).
What are the key properties of 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 415.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 56803860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).