1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one

C13H18N6OS — CID 103333589

IUPAC1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCCc1cc2c(N3CCNC(=O)CC3)nc(NN)nc2s1
InChIInChI=1S/C13H18N6OS/c1-2-8-7-9-11(16-13(18-14)17-12(9)21-8)19-5-3-10(20)15-4-6-19/h7H,2-6,14H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyBMIQTBNIZKCMJK-UHFFFAOYSA-N
MW306.40 g/mol
LogP0.87
Rot. Bonds3

About 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one

1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 103333589) has the molecular formula C13H18N6OS and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID103333589
Molecular FormulaC13H18N6OS
Molecular Weight306.40 g/mol
Exact Mass306.13
IUPAC Name1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCCc1cc2c(N3CCNC(=O)CC3)nc(NN)nc2s1
InChIInChI=1S/C13H18N6OS/c1-2-8-7-9-11(16-13(18-14)17-12(9)21-8)19-5-3-10(20)15-4-6-19/h7H,2-6,14H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyBMIQTBNIZKCMJK-UHFFFAOYSA-N
XLogP0.87
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one (CID 103333589) is 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one is CCc1cc2c(N3CCNC(=O)CC3)nc(NN)nc2s1.
What is the InChIKey of 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is BMIQTBNIZKCMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-2-8-7-9-11(16-13(18-14)17-12(9)21-8)19-5-3-10(20)15-4-6-19/h7H,2-6,14H2,1H3,(H,15,20)(H,16,17,18).
What are the key properties of 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 306.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 103333589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).