2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one

C15H17N3OS — CID 166816032

IUPAC2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
SMILESO=c1[nH]c(C2(c3cccs3)CC2)nc2c1CNCCC2
InChIInChI=1S/C15H17N3OS/c19-13-10-9-16-7-1-3-11(10)17-14(18-13)15(5-6-15)12-4-2-8-20-12/h2,4,8,16H,1,3,5-7,9H2,(H,17,18,19)
InChIKeyTWMWFMVFTJOAQK-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.95
Rot. Bonds2

About 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one

2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one (PubChem CID 166816032) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
PubChem CID166816032
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one
SMILESO=c1[nH]c(C2(c3cccs3)CC2)nc2c1CNCCC2
InChIInChI=1S/C15H17N3OS/c19-13-10-9-16-7-1-3-11(10)17-14(18-13)15(5-6-15)12-4-2-8-20-12/h2,4,8,16H,1,3,5-7,9H2,(H,17,18,19)
InChIKeyTWMWFMVFTJOAQK-UHFFFAOYSA-N
XLogP1.95
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-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 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
The IUPAC name of 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one (CID 166816032) is 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one is O=c1[nH]c(C2(c3cccs3)CC2)nc2c1CNCCC2.
What is the InChIKey of 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
The InChIKey is TWMWFMVFTJOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-13-10-9-16-7-1-3-11(10)17-14(18-13)15(5-6-15)12-4-2-8-20-12/h2,4,8,16H,1,3,5-7,9H2,(H,17,18,19).
What are the key properties of 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one?
2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one has a molecular weight of 287.39 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-thiophen-2-ylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 166816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).